7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C19H16ClN5OS — CID 46610799

IUPAC7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(-n2cnnc2SCc2cc(=O)n3cc(Cl)ccc3n2)c(C)c1
InChIInChI=1S/C19H16ClN5OS/c1-12-3-5-16(13(2)7-12)25-11-21-23-19(25)27-10-15-8-18(26)24-9-14(20)4-6-17(24)22-15/h3-9,11H,10H2,1-2H3
InChIKeyFKZZTGBGBNEPIM-UHFFFAOYSA-N
MW397.89 g/mol
LogP3.84
Rot. Bonds4

About 7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 46610799) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID46610799
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(-n2cnnc2SCc2cc(=O)n3cc(Cl)ccc3n2)c(C)c1
InChIInChI=1S/C19H16ClN5OS/c1-12-3-5-16(13(2)7-12)25-11-21-23-19(25)27-10-15-8-18(26)24-9-14(20)4-6-17(24)22-15/h3-9,11H,10H2,1-2H3
InChIKeyFKZZTGBGBNEPIM-UHFFFAOYSA-N
XLogP3.84
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

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CID 18203355
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
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7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 55444507
7-chloro-2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46641963
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CID 78765150
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2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210417
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 46332078
7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 60605241
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 46610799) is 7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc(-n2cnnc2SCc2cc(=O)n3cc(Cl)ccc3n2)c(C)c1.
What is the InChIKey of 7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FKZZTGBGBNEPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-12-3-5-16(13(2)7-12)25-11-21-23-19(25)27-10-15-8-18(26)24-9-14(20)4-6-17(24)22-15/h3-9,11H,10H2,1-2H3.
What are the key properties of 7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 397.89 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46610799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).