3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid

C14H22N4O3S2 — CID 167809282

IUPAC3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1cn(C2CCCCC2)nn1
InChIInChI=1S/C14H22N4O3S2/c19-13(20)6-8-22-23-9-7-15-14(21)12-10-18(17-16-12)11-4-2-1-3-5-11/h10-11H,1-9H2,(H,15,21)(H,19,20)
InChIKeyVWHLNUBFECWRMZ-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.37
Rot. Bonds9

About 3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 167809282) has the molecular formula C14H22N4O3S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID167809282
Molecular FormulaC14H22N4O3S2
Molecular Weight358.49 g/mol
Exact Mass358.11
IUPAC Name3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1cn(C2CCCCC2)nn1
InChIInChI=1S/C14H22N4O3S2/c19-13(20)6-8-22-23-9-7-15-14(21)12-10-18(17-16-12)11-4-2-1-3-5-11/h10-11H,1-9H2,(H,15,21)(H,19,20)
InChIKeyVWHLNUBFECWRMZ-UHFFFAOYSA-N
XLogP2.37
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-N-[2-(oxan-2-yl)ethyl]triazole-4-carboxamide
CID 45209096
N-(2-cyclohexylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119725715
N-[2-(cycloheptylamino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 122080776
1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxamide;hydrochloride
CID 119727706
N-(3-oxo-3-piperidin-1-ylpropyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119718616
N-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119766778
1-cyclohexyl-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide
CID 42197797
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
1-(1-cyclohexylpiperidin-4-yl)-N-cyclopropyltriazole-4-carboxamide
CID 26355434
[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155512795
N-(cyclohexylmethyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672522
N-(5-amino-5-oxopentyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 106235634

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid (CID 167809282) is 3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid is O=C(O)CCSSCCNC(=O)c1cn(C2CCCCC2)nn1.
What is the InChIKey of 3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is VWHLNUBFECWRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S2/c19-13(20)6-8-22-23-9-7-15-14(21)12-10-18(17-16-12)11-4-2-1-3-5-11/h10-11H,1-9H2,(H,15,21)(H,19,20).
What are the key properties of 3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 358.49 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-cyclohexyltriazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167809282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).