6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H16N4O3 — CID 64510624

IUPAC6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(Cc1ncn[nH]1)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H16N4O3/c1-16(6-10-13-7-14-15-10)11(17)8-4-2-3-5-9(8)12(18)19/h2-3,7-9H,4-6H2,1H3,(H,18,19)(H,13,14,15)
InChIKeyNJCARSWDMQFAHY-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.43
Rot. Bonds4

About 6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 64510624) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID64510624
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(Cc1ncn[nH]1)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H16N4O3/c1-16(6-10-13-7-14-15-10)11(17)8-4-2-3-5-9(8)12(18)19/h2-3,7-9H,4-6H2,1H3,(H,18,19)(H,13,14,15)
InChIKeyNJCARSWDMQFAHY-UHFFFAOYSA-N
XLogP0.43
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-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 6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 64510624) is 6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(Cc1ncn[nH]1)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NJCARSWDMQFAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-16(6-10-13-7-14-15-10)11(17)8-4-2-3-5-9(8)12(18)19/h2-3,7-9H,4-6H2,1H3,(H,18,19)(H,13,14,15).
What are the key properties of 6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 64510624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).