7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C23H15Cl2N5OS — CID 60605241

IUPAC7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)nc2ccc(Cl)cn12
InChIInChI=1S/C23H15Cl2N5OS/c24-16-8-6-15(7-9-16)22-27-28-23(30(22)19-4-2-1-3-5-19)32-14-18-12-21(31)29-13-17(25)10-11-20(29)26-18/h1-13H,14H2
InChIKeyTYNRSVUIGVQXJZ-UHFFFAOYSA-N
MW480.38 g/mol
LogP5.54
Rot. Bonds5

About 7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 60605241) has the molecular formula C23H15Cl2N5OS and a molecular weight of 480.38 g/mol. Its IUPAC name is 7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID60605241
Molecular FormulaC23H15Cl2N5OS
Molecular Weight480.38 g/mol
Exact Mass479.04
IUPAC Name7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)nc2ccc(Cl)cn12
InChIInChI=1S/C23H15Cl2N5OS/c24-16-8-6-15(7-9-16)22-27-28-23(30(22)19-4-2-1-3-5-19)32-14-18-12-21(31)29-13-17(25)10-11-20(29)26-18/h1-13H,14H2
InChIKeyTYNRSVUIGVQXJZ-UHFFFAOYSA-N
XLogP5.54
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.38
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-chloro-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 60617229
7-chloro-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46610849
7-chloro-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18203355
7-bromo-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 4811986
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one
CID 6967587
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46791066
7-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55737501
7-bromo-2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 5239498
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199846
7-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 78814962
5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5071015
2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 43248886

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 60605241) is 7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is TYNRSVUIGVQXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N5OS/c24-16-8-6-15(7-9-16)22-27-28-23(30(22)19-4-2-1-3-5-19)32-14-18-12-21(31)29-13-17(25)10-11-20(29)26-18/h1-13H,14H2.
What are the key properties of 7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 480.38 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 60605241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).