CAS 1802430-55-2

1 2D Structure

2D Structure

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 Formula	C₁₂H₇Cl₂N₅O
Molecular Weight	308.12 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	72.2
Heavy Atom Count	20
Formal Charge	0
Complexity	455
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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