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Also known as: 1802430-55-2, 6-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)pyrimidin-4-ol, 6-[5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl]pyrimidin-4-ol, 6-[5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl]pyrimidin-4(3h)-one, Starbld0048482, Schembl16971368
Molecular Formula
C12H7Cl2N5O
Molecular Weight
308.12  g/mol
InChI Key
XPCUWLJUZBLRQA-UHFFFAOYSA-N

CAS 1802430-55-2
1 2D Structure

CAS 1802430-55-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one
2.1.2 InChI
InChI=1S/C12H7Cl2N5O/c13-7-1-2-10(19-5-11(14)17-18-19)8(3-7)9-4-12(20)16-6-15-9/h1-6H,(H,15,16,20)
2.1.3 InChI Key
XPCUWLJUZBLRQA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1Cl)C2=CC(=O)NC=N2)N3C=C(N=N3)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1802430-55-2

2. 6-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)pyrimidin-4-ol

3. 6-[5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl]pyrimidin-4-ol

4. 6-[5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl]pyrimidin-4(3h)-one

5. Starbld0048482

6. Schembl16971368

7. Xpcuwljuzblrqa-uhfffaoysa-n

8. Mfcd31649157

9. At38355

10. Sy345595

2.3 Create Date
2019-01-25
3 Chemical and Physical Properties
Molecular Weight 308.12 g/mol
Molecular Formula C12H7Cl2N5O
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area72.2
Heavy Atom Count20
Formal Charge0
Complexity455
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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