2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

C23H25N5O2S — CID 46805081

IUPAC2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCCCn1c(SCc2cc(=O)n3cccc(C)c3n2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H25N5O2S/c1-4-5-12-28-22(17-8-10-19(30-3)11-9-17)25-26-23(28)31-15-18-14-20(29)27-13-6-7-16(2)21(27)24-18/h6-11,13-14H,4-5,12,15H2,1-3H3
InChIKeyKEZMBVGLJOIKFQ-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.36
Rot. Bonds8

About 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 46805081) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID46805081
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCCCn1c(SCc2cc(=O)n3cccc(C)c3n2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H25N5O2S/c1-4-5-12-28-22(17-8-10-19(30-3)11-9-17)25-26-23(28)31-15-18-14-20(29)27-13-6-7-16(2)21(27)24-18/h6-11,13-14H,4-5,12,15H2,1-3H3
InChIKeyKEZMBVGLJOIKFQ-UHFFFAOYSA-N
XLogP4.36
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

7-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3883237
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 51173880
2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 8895594
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 84601941
2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 17394847
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 51173951
4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 112774848
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7146350
9-methyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46805754
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
CID 60611585
7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42986409
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46695280

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 46805081) is 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is CCCCn1c(SCc2cc(=O)n3cccc(C)c3n2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KEZMBVGLJOIKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-4-5-12-28-22(17-8-10-19(30-3)11-9-17)25-26-23(28)31-15-18-14-20(29)27-13-6-7-16(2)21(27)24-18/h6-11,13-14H,4-5,12,15H2,1-3H3.
What are the key properties of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 435.55 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46805081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).