3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H14N4O3 — CID 54885972

IUPAC3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C12H14N4O3/c17-11(13-4-8-14-5-15-16-8)9-6-1-2-7(3-6)10(9)12(18)19/h1-2,5-7,9-10H,3-4H2,(H,13,17)(H,18,19)(H,14,15,16)
InChIKeyNMVGLZHZECRQPU-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.06
Rot. Bonds4

About 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 54885972) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID54885972
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C12H14N4O3/c17-11(13-4-8-14-5-15-16-8)9-6-1-2-7(3-6)10(9)12(18)19/h1-2,5-7,9-10H,3-4H2,(H,13,17)(H,18,19)(H,14,15,16)
InChIKeyNMVGLZHZECRQPU-UHFFFAOYSA-N
XLogP-0.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 54885972) is 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NMVGLZHZECRQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-11(13-4-8-14-5-15-16-8)9-6-1-2-7(3-6)10(9)12(18)19/h1-2,5-7,9-10H,3-4H2,(H,13,17)(H,18,19)(H,14,15,16).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 54885972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).