1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid

C12H18N4O3 — CID 28791113

IUPAC1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCn1ccnn1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18N4O3/c17-10(4-8-16-9-7-13-15-16)14-12(11(18)19)5-2-1-3-6-12/h7,9H,1-6,8H2,(H,14,17)(H,18,19)
InChIKeyHVBCCFKOHKXNPH-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.57
Rot. Bonds5

About 1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid

1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 28791113) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID28791113
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCn1ccnn1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18N4O3/c17-10(4-8-16-9-7-13-15-16)14-12(11(18)19)5-2-1-3-6-12/h7,9H,1-6,8H2,(H,14,17)(H,18,19)
InChIKeyHVBCCFKOHKXNPH-UHFFFAOYSA-N
XLogP0.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid (CID 28791113) is 1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid is O=C(CCn1ccnn1)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HVBCCFKOHKXNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c17-10(4-8-16-9-7-13-15-16)14-12(11(18)19)5-2-1-3-6-12/h7,9H,1-6,8H2,(H,14,17)(H,18,19).
What are the key properties of 1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 28791113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).