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

C13H18N4O3 — CID 63332330

IUPAC6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1cnnc1CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H18N4O3/c1-17-8-15-16-11(17)6-7-14-12(18)9-4-2-3-5-10(9)13(19)20/h2-3,8-10H,4-7H2,1H3,(H,14,18)(H,19,20)
InChIKeyPTJMOOVYFNEZGM-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.14
Rot. Bonds5

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

6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 63332330) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID63332330
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1cnnc1CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H18N4O3/c1-17-8-15-16-11(17)6-7-14-12(18)9-4-2-3-5-10(9)13(19)20/h2-3,8-10H,4-7H2,1H3,(H,14,18)(H,19,20)
InChIKeyPTJMOOVYFNEZGM-UHFFFAOYSA-N
XLogP0.14
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.14
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-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 63332330) is 6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is Cn1cnnc1CCNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PTJMOOVYFNEZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-17-8-15-16-11(17)6-7-14-12(18)9-4-2-3-5-10(9)13(19)20/h2-3,8-10H,4-7H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 63332330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).