3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H18N4O3 — CID 17349636

IUPAC3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H18N4O3/c23-17(15-12-3-4-13(7-12)16(15)18(24)25)21-14-5-1-11(2-6-14)8-22-10-19-9-20-22/h1-6,9-10,12-13,15-16H,7-8H2,(H,21,23)(H,24,25)
InChIKeyBOLJWIFFLMICBP-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.79
Rot. Bonds5

About 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 17349636) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID17349636
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H18N4O3/c23-17(15-12-3-4-13(7-12)16(15)18(24)25)21-14-5-1-11(2-6-14)8-22-10-19-9-20-22/h1-6,9-10,12-13,15-16H,7-8H2,(H,21,23)(H,24,25)
InChIKeyBOLJWIFFLMICBP-UHFFFAOYSA-N
XLogP1.79
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.79
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-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 17349636) is 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BOLJWIFFLMICBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17(15-12-3-4-13(7-12)16(15)18(24)25)21-14-5-1-11(2-6-14)8-22-10-19-9-20-22/h1-6,9-10,12-13,15-16H,7-8H2,(H,21,23)(H,24,25).
What are the key properties of 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 338.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 17349636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).