2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C20H19N5OS — CID 7714446

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nnc(Cc4ccccc4)n3C)cc(=O)n2c1
InChIInChI=1S/C20H19N5OS/c1-14-8-9-17-21-16(11-19(26)25(17)12-14)13-27-20-23-22-18(24(20)2)10-15-6-4-3-5-7-15/h3-9,11-12H,10,13H2,1-2H3
InChIKeySOUSQLSQEJLYKE-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.01
Rot. Bonds5

About 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 7714446) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID7714446
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nnc(Cc4ccccc4)n3C)cc(=O)n2c1
InChIInChI=1S/C20H19N5OS/c1-14-8-9-17-21-16(11-19(26)25(17)12-14)13-27-20-23-22-18(24(20)2)10-15-6-4-3-5-7-15/h3-9,11-12H,10,13H2,1-2H3
InChIKeySOUSQLSQEJLYKE-UHFFFAOYSA-N
XLogP3.01
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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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-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 55354994
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8962117
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16513902
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
CID 42917021
7-chloro-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18203355
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 41128682
7-methyl-2-[(2-methylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 7133950
7-methyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9407685
7-methyl-2-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46814093
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7665347
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 55308304

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 7714446) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSc3nnc(Cc4ccccc4)n3C)cc(=O)n2c1.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SOUSQLSQEJLYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-14-8-9-17-21-16(11-19(26)25(17)12-14)13-27-20-23-22-18(24(20)2)10-15-6-4-3-5-7-15/h3-9,11-12H,10,13H2,1-2H3.
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 377.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 7714446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).