9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C15H17N5O2S — CID 51174156

IUPAC9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCn1c(SCc2cc(=O)n3cccc(C)c3n2)n[nH]c1=O
InChIInChI=1S/C15H17N5O2S/c1-3-6-20-14(22)17-18-15(20)23-9-11-8-12(21)19-7-4-5-10(2)13(19)16-11/h4-5,7-8H,3,6,9H2,1-2H3,(H,17,22)
InChIKeyMWSBKPBCGMBFLT-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.59
Rot. Bonds5

About 9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 51174156) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID51174156
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCn1c(SCc2cc(=O)n3cccc(C)c3n2)n[nH]c1=O
InChIInChI=1S/C15H17N5O2S/c1-3-6-20-14(22)17-18-15(20)23-9-11-8-12(21)19-7-4-5-10(2)13(19)16-11/h4-5,7-8H,3,6,9H2,1-2H3,(H,17,22)
InChIKeyMWSBKPBCGMBFLT-UHFFFAOYSA-N
XLogP1.59
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 51174156) is 9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is CCCn1c(SCc2cc(=O)n3cccc(C)c3n2)n[nH]c1=O.
What is the InChIKey of 9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MWSBKPBCGMBFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-3-6-20-14(22)17-18-15(20)23-9-11-8-12(21)19-7-4-5-10(2)13(19)16-11/h4-5,7-8H,3,6,9H2,1-2H3,(H,17,22).
What are the key properties of 9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 331.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 51174156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).