3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C19H22N4O3 — CID 17349674

IUPAC3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H22N4O3/c24-18(16-13-3-5-14(6-4-13)17(16)19(25)26)22-15-7-1-12(2-8-15)9-23-11-20-10-21-23/h1-2,7-8,10-11,13-14,16-17H,3-6,9H2,(H,22,24)(H,25,26)
InChIKeyGEPIJSOBKPDQKK-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.40
Rot. Bonds5

About 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 17349674) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID17349674
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H22N4O3/c24-18(16-13-3-5-14(6-4-13)17(16)19(25)26)22-15-7-1-12(2-8-15)9-23-11-20-10-21-23/h1-2,7-8,10-11,13-14,16-17H,3-6,9H2,(H,22,24)(H,25,26)
InChIKeyGEPIJSOBKPDQKK-UHFFFAOYSA-N
XLogP2.40
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

2,2-Dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
CID 54758311
3-[4-[4-[2-Ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid
CID 154686623
2-({4-[(1h-1,2,4-Triazol-1-yl)methyl]phenyl}carbamoyl)benzoic acid
CID 129867541
4-Oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid
CID 17469592
1-[2-Oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid
CID 17469750
(2S)-4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid
CID 25771338
(2R)-4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid
CID 25771341
4-[[[3-Fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
CID 166267999
N-(4-isopropylphenyl)-3-(1H-1,2,4-triazol-1-yl)-1-adamantanecarboxamide
CID 3254460
4-Anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid
CID 57283234
2-[2-(4-cyanoanilino)-2-oxoethyl]-3-ethyl-4-methyl-7-[(Z)-6-methyloct-5-en-2-yl]-8-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]nonanedioic acid
CID 60077232
4-Anilino-2-(3,5-dimethylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid
CID 70486515

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 17349674) is 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1C(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is GEPIJSOBKPDQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-18(16-13-3-5-14(6-4-13)17(16)19(25)26)22-15-7-1-12(2-8-15)9-23-11-20-10-21-23/h1-2,7-8,10-11,13-14,16-17H,3-6,9H2,(H,22,24)(H,25,26).
What are the key properties of 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.40, 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[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 17349674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).