3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid

C12H18N4O3 — CID 114264473

IUPAC3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid
SMILESO=C(NC(CC1CCCCC1)C(=O)O)c1cn[nH]n1
InChIInChI=1S/C12H18N4O3/c17-11(10-7-13-16-15-10)14-9(12(18)19)6-8-4-2-1-3-5-8/h7-9H,1-6H2,(H,14,17)(H,18,19)(H,13,15,16)
InChIKeyJWLBXNNMDSVNPO-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.96
Rot. Bonds5

About 3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid

3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid (PubChem CID 114264473) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid
PubChem CID114264473
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid
SMILESO=C(NC(CC1CCCCC1)C(=O)O)c1cn[nH]n1
InChIInChI=1S/C12H18N4O3/c17-11(10-7-13-16-15-10)14-9(12(18)19)6-8-4-2-1-3-5-8/h7-9H,1-6H2,(H,14,17)(H,18,19)(H,13,15,16)
InChIKeyJWLBXNNMDSVNPO-UHFFFAOYSA-N
XLogP0.96
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid?
The IUPAC name of 3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid (CID 114264473) is 3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid is O=C(NC(CC1CCCCC1)C(=O)O)c1cn[nH]n1.
What is the InChIKey of 3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid?
The InChIKey is JWLBXNNMDSVNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c17-11(10-7-13-16-15-10)14-9(12(18)19)6-8-4-2-1-3-5-8/h7-9H,1-6H2,(H,14,17)(H,18,19)(H,13,15,16).
What are the key properties of 3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid?
3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid is sourced from PubChem (CID 114264473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).