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Also known as: 1802430-54-1, 4-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)-6-methoxypyrimidine, Schembl16972351, Xrsvmycdlqnsbx-uhfffaoysa-n, Sy345756
Molecular Formula
C13H9Cl2N5O
Molecular Weight
322.15  g/mol
InChI Key
XRSVMYCDLQNSBX-UHFFFAOYSA-N

CAS 1802430-54-1
1 2D Structure

CAS 1802430-54-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-methoxypyrimidine
2.1.2 InChI
InChI=1S/C13H9Cl2N5O/c1-21-13-5-10(16-7-17-13)9-4-8(14)2-3-11(9)20-6-12(15)18-19-20/h2-7H,1H3
2.1.3 InChI Key
XRSVMYCDLQNSBX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=NC=NC(=C1)C2=C(C=CC(=C2)Cl)N3C=C(N=N3)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1802430-54-1

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

3. Schembl16972351

4. Xrsvmycdlqnsbx-uhfffaoysa-n

5. Sy345756

2.3 Create Date
2016-02-23
3 Chemical and Physical Properties
Molecular Weight 322.15 g/mol
Molecular Formula C13H9Cl2N5O
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area65.7
Heavy Atom Count21
Formal Charge0
Complexity351
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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