5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid

C10H8ClN3O2 — CID 103115040

IUPAC5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Cc1ccccc1Cl
InChIInChI=1S/C10H8ClN3O2/c11-7-4-2-1-3-6(7)5-8-9(10(15)16)13-14-12-8/h1-4H,5H2,(H,15,16)(H,12,13,14)
InChIKeyCRBQMDKVCGLYBF-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.75
Rot. Bonds3

About 5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid

5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid (PubChem CID 103115040) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid
PubChem CID103115040
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Cc1ccccc1Cl
InChIInChI=1S/C10H8ClN3O2/c11-7-4-2-1-3-6(7)5-8-9(10(15)16)13-14-12-8/h1-4H,5H2,(H,15,16)(H,12,13,14)
InChIKeyCRBQMDKVCGLYBF-UHFFFAOYSA-N
XLogP1.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-bis[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid
CID 142395274
2-[(2-chlorophenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62251173
3-[(2-chlorophenyl)methyl]-5-phenyl-1H-pyrazin-2-one
CID 135364652
sodium;2-(2-chlorophenyl)acetic acid;hydride
CID 174699179
3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 54850467
5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid
CID 19904237
3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 96592622
1-[2-[(2-chlorophenyl)methyl]-6-(4-fluorophenyl)-3-pyridinyl]ethanone
CID 70301760
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
CID 83656916
5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid
CID 142618744
5-[(2-chlorophenyl)methyl]-4-methyl-6-(methylamino)pyrimidine-2-carboxylic acid
CID 142395221

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid (CID 103115040) is 5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1Cc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid?
The InChIKey is CRBQMDKVCGLYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-7-4-2-1-3-6(7)5-8-9(10(15)16)13-14-12-8/h1-4H,5H2,(H,15,16)(H,12,13,14).
What are the key properties of 5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid?
5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid has a molecular weight of 237.65 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 103115040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).