3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H16N4O3 — CID 61004095

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCn1cnnc1CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H16N4O3/c1-17-6-15-16-9(17)5-14-12(18)10-7-2-3-8(4-7)11(10)13(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,14,18)(H,19,20)
InChIKeyRXGSTQHKCINORW-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.05
Rot. Bonds4

About 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 61004095) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID61004095
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCn1cnnc1CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H16N4O3/c1-17-6-15-16-9(17)5-14-12(18)10-7-2-3-8(4-7)11(10)13(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,14,18)(H,19,20)
InChIKeyRXGSTQHKCINORW-UHFFFAOYSA-N
XLogP-0.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.05
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 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 61004095) is 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cn1cnnc1CNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RXGSTQHKCINORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-17-6-15-16-9(17)5-14-12(18)10-7-2-3-8(4-7)11(10)13(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 61004095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).