2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one

C17H12N6OS — CID 18203371

IUPAC2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2n[nH]c3nc4ccccc4n23)nc2ccccn12
InChIInChI=1S/C17H12N6OS/c24-15-9-11(18-14-7-3-4-8-22(14)15)10-25-17-21-20-16-19-12-5-1-2-6-13(12)23(16)17/h1-9H,10H2,(H,19,20)
InChIKeyCSKLFXWWLKRXGA-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.51
Rot. Bonds3

About 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one

2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 18203371) has the molecular formula C17H12N6OS and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID18203371
Molecular FormulaC17H12N6OS
Molecular Weight348.39 g/mol
Exact Mass348.08
IUPAC Name2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2n[nH]c3nc4ccccc4n23)nc2ccccn12
InChIInChI=1S/C17H12N6OS/c24-15-9-11(18-14-7-3-4-8-22(14)15)10-25-17-21-20-16-19-12-5-1-2-6-13(12)23(16)17/h1-9H,10H2,(H,19,20)
InChIKeyCSKLFXWWLKRXGA-UHFFFAOYSA-N
XLogP2.51
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 50786712
3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130602
1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2617672
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 4172773
1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 17190757
2-[(3-aminopyrazin-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 106678774
4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide
CID 25329317
2-methyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 18085475
1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone
CID 2617590
N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2448523
2-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216820
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 4047417

Frequently Asked Questions

What is the IUPAC name of 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one (CID 18203371) is 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2n[nH]c3nc4ccccc4n23)nc2ccccn12.
What is the InChIKey of 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CSKLFXWWLKRXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6OS/c24-15-9-11(18-14-7-3-4-8-22(14)15)10-25-17-21-20-16-19-12-5-1-2-6-13(12)23(16)17/h1-9H,10H2,(H,19,20).
What are the key properties of 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one?
2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 348.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 18203371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).