2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

C25H20ClN5OS — CID 16513902

IUPAC2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C25H20ClN5OS/c1-17-11-12-30-22(13-17)27-20(15-24(30)32)16-33-25-29-28-23(14-18-5-3-2-4-6-18)31(25)21-9-7-19(26)8-10-21/h2-13,15H,14,16H2,1H3
InChIKeyZTPMAIOLBPMVMC-UHFFFAOYSA-N
MW473.99 g/mol
LogP5.12
Rot. Bonds6

About 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 16513902) has the molecular formula C25H20ClN5OS and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID16513902
Molecular FormulaC25H20ClN5OS
Molecular Weight473.99 g/mol
Exact Mass473.11
IUPAC Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C25H20ClN5OS/c1-17-11-12-30-22(13-17)27-20(15-24(30)32)16-33-25-29-28-23(14-18-5-3-2-4-6-18)31(25)21-9-7-19(26)8-10-21/h2-13,15H,14,16H2,1H3
InChIKeyZTPMAIOLBPMVMC-UHFFFAOYSA-N
XLogP5.12
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16513774
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46695280
2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 24576586
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 47093790
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7714446
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 60605241
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 47094109
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16516385
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 24577240
8-methyl-2-[[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46675885

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (CID 16513902) is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccn2c(=O)cc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZTPMAIOLBPMVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5OS/c1-17-11-12-30-22(13-17)27-20(15-24(30)32)16-33-25-29-28-23(14-18-5-3-2-4-6-18)31(25)21-9-7-19(26)8-10-21/h2-13,15H,14,16H2,1H3.
What are the key properties of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 473.99 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16513902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).