6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H16N4O3 — CID 54895650

IUPAC6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1cnnc1CNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H16N4O3/c1-16-7-14-15-10(16)6-13-11(17)8-4-2-3-5-9(8)12(18)19/h2-3,7-9H,4-6H2,1H3,(H,13,17)(H,18,19)
InChIKeyOGPNRWYPJRLFNY-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.10
Rot. Bonds4

About 6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 54895650) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID54895650
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1cnnc1CNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H16N4O3/c1-16-7-14-15-10(16)6-13-11(17)8-4-2-3-5-9(8)12(18)19/h2-3,7-9H,4-6H2,1H3,(H,13,17)(H,18,19)
InChIKeyOGPNRWYPJRLFNY-UHFFFAOYSA-N
XLogP0.10
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 54895650) is 6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is Cn1cnnc1CNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OGPNRWYPJRLFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-16-7-14-15-10(16)6-13-11(17)8-4-2-3-5-9(8)12(18)19/h2-3,7-9H,4-6H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 54895650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).