3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid

C14H16N4O2S — CID 2773048

IUPAC3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
SMILESCC(C)n1c2ccccc2n2c(SCCC(=O)O)nnc12
InChIInChI=1S/C14H16N4O2S/c1-9(2)17-10-5-3-4-6-11(10)18-13(17)15-16-14(18)21-8-7-12(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyJLGRKARPUJVSHJ-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.83
Rot. Bonds5

About 3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid

3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid (PubChem CID 2773048) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
PubChem CID2773048
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
SMILESCC(C)n1c2ccccc2n2c(SCCC(=O)O)nnc12
InChIInChI=1S/C14H16N4O2S/c1-9(2)17-10-5-3-4-6-11(10)18-13(17)15-16-14(18)21-8-7-12(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyJLGRKARPUJVSHJ-UHFFFAOYSA-N
XLogP2.83
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773030
1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773019
N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
CID 2773071
1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773025
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484451
3-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 26487114
2-[(4-ethyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
CID 2772756
2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
CID 91927559
3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid
CID 4713857
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483
1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
CID 20770417

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid (CID 2773048) is 3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid is CC(C)n1c2ccccc2n2c(SCCC(=O)O)nnc12.
What is the InChIKey of 3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid?
The InChIKey is JLGRKARPUJVSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9(2)17-10-5-3-4-6-11(10)18-13(17)15-16-14(18)21-8-7-12(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid?
3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid has a molecular weight of 304.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 2773048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).