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

C18H22N4O2S — CID 2773061

IUPAC2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nnc2n(C3CCCCC3)c3ccccc3n12)C(=O)O
InChIInChI=1S/C18H22N4O2S/c1-2-15(16(23)24)25-18-20-19-17-21(12-8-4-3-5-9-12)13-10-6-7-11-14(13)22(17)18/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,23,24)
InChIKeyQWJWQXIMDXEUBH-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.14
Rot. Bonds5

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

2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid (PubChem CID 2773061) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid
PubChem CID2773061
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nnc2n(C3CCCCC3)c3ccccc3n12)C(=O)O
InChIInChI=1S/C18H22N4O2S/c1-2-15(16(23)24)25-18-20-19-17-21(12-8-4-3-5-9-12)13-10-6-7-11-14(13)22(17)18/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,23,24)
InChIKeyQWJWQXIMDXEUBH-UHFFFAOYSA-N
XLogP4.14
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(4-propyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
CID 91927559
2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 135340267
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)butan-1-one
CID 56567881
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 751743
N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51319233
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 7326586
N-cyclohexyl-2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)acetamide
CID 1429270
4-cyclopentyl-1-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17091375
(2S)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylhexanamide
CID 52522994
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 40533709
(2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484464

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid (CID 2773061) is 2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid is CCC(Sc1nnc2n(C3CCCCC3)c3ccccc3n12)C(=O)O.
What is the InChIKey of 2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid?
The InChIKey is QWJWQXIMDXEUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-2-15(16(23)24)25-18-20-19-17-21(12-8-4-3-5-9-12)13-10-6-7-11-14(13)22(17)18/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,23,24).
What are the key properties of 2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid?
2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid has a molecular weight of 358.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 2773061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).