3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one

C15H14N6OS — CID 17454946

IUPAC3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nc2ncccn2n1
InChIInChI=1S/C15H14N6OS/c22-15-17-11-5-1-2-6-12(11)20(15)8-4-10-23-14-18-13-16-7-3-9-21(13)19-14/h1-3,5-7,9H,4,8,10H2,(H,17,22)
InChIKeyYVTBFUHSAOZNKE-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.95
Rot. Bonds5

About 3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one

3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one (PubChem CID 17454946) has the molecular formula C15H14N6OS and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one
PubChem CID17454946
Molecular FormulaC15H14N6OS
Molecular Weight326.39 g/mol
Exact Mass326.09
IUPAC Name3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nc2ncccn2n1
InChIInChI=1S/C15H14N6OS/c22-15-17-11-5-1-2-6-12(11)20(15)8-4-10-23-14-18-13-16-7-3-9-21(13)19-14/h1-3,5-7,9H,4,8,10H2,(H,17,22)
InChIKeyYVTBFUHSAOZNKE-UHFFFAOYSA-N
XLogP1.95
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 52544189
3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 106678742
2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134010697
3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 26990271
3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 16541537
3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 66219529
3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one
CID 167874371
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 24578552
3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 16505838
3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one
CID 18194733
3-(4-quinolin-8-ylbutyl)-1H-benzimidazol-2-one
CID 166828595
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527

Frequently Asked Questions

What is the IUPAC name of 3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one (CID 17454946) is 3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCSc1nc2ncccn2n1.
What is the InChIKey of 3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one?
The InChIKey is YVTBFUHSAOZNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c22-15-17-11-5-1-2-6-12(11)20(15)8-4-10-23-14-18-13-16-7-3-9-21(13)19-14/h1-3,5-7,9H,4,8,10H2,(H,17,22).
What are the key properties of 3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one?
3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one has a molecular weight of 326.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 17454946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).