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

C13H13N5O2S — CID 8980162

IUPAC9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CSc3n[nH]c(=O)n3C)nc12
InChIInChI=1S/C13H13N5O2S/c1-8-4-3-5-18-10(19)6-9(14-11(8)18)7-21-13-16-15-12(20)17(13)2/h3-6H,7H2,1-2H3,(H,15,20)
InChIKeyBYCGYWBGGIDWIW-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.72
Rot. Bonds3

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

9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 8980162) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID8980162
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CSc3n[nH]c(=O)n3C)nc12
InChIInChI=1S/C13H13N5O2S/c1-8-4-3-5-18-10(19)6-9(14-11(8)18)7-21-13-16-15-12(20)17(13)2/h3-6H,7H2,1-2H3,(H,15,20)
InChIKeyBYCGYWBGGIDWIW-UHFFFAOYSA-N
XLogP0.72
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 8980162) is 9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)cc(CSc3n[nH]c(=O)n3C)nc12.
What is the InChIKey of 9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BYCGYWBGGIDWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-8-4-3-5-18-10(19)6-9(14-11(8)18)7-21-13-16-15-12(20)17(13)2/h3-6H,7H2,1-2H3,(H,15,20).
What are the key properties of 9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 303.35 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8980162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).