Also known as:
68049-71-8, 2-(2,4-dichloro-5-hydroxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3(2h)-one, Schembl8686954, Dtxsid30631240, 2-(2,4-dichloro-5-hydroxy phenyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyridin-3(2h)-one, 2-(2,4-dichloro-5-hydroxyphenyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyridin-3(2h)-one
Molecular Formula
C12H11Cl2N3O2
Molecular Weight
300.14 g/mol
InChI Key
JKGVZTZZZQDRBT-UHFFFAOYSA-N
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(2,4-dichloro-5-hydroxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
2.1.2 InChI
InChI=1S/C12H11Cl2N3O2/c13-7-5-8(14)10(18)6-9(7)17-12(19)16-4-2-1-3-11(16)15-17/h5-6,18H,1-4H2
2.1.3 InChI Key
JKGVZTZZZQDRBT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CCN2C(=NN(C2=O)C3=CC(=C(C=C3Cl)Cl)O)C1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms
1. 68049-71-8
2. 2-(2,4-dichloro-5-hydroxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3(2h)-one
3. Schembl8686954
4. Dtxsid30631240
5. 2-(2,4-dichloro-5-hydroxy Phenyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyridin-3(2h)-one
6. 2-(2,4-dichloro-5-hydroxyphenyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyridin-3(2h)-one
2.3 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
300.14 g/mol |
| Molecular Formula |
C12H11Cl2N3O2
|
| XLogP3 | 2.4 |
|---|
| Hydrogen Bond Donor Count | 1 |
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| Hydrogen Bond Acceptor Count | 3 |
|---|
| Rotatable Bond Count | 1 |
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| Exact Mass | 299.0228320 g/mol |
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| Monoisotopic Mass | 299.0228320 g/mol |
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| Topological Polar Surface Area | 56.1 Ų |
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| Heavy Atom Count | 19 |
|---|
| Formal Charge | 0 |
|---|
| Complexity | 418 |
|---|
| Isotope Atom Count | 0 |
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| Defined Atom Stereocenter Count | 0 |
|---|
| Undefined Atom Stereocenter Count | 0 |
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| Defined Bond Stereocenter Count | 0 |
|---|
| Undefined Bond Stereocenter Count | 0 |
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| Covalently Bonded Unit Count | 1 |
|---|
