5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride

C10H9ClFN3O2 — CID 135313832

IUPAC5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C10H8FN3O2.ClH/c11-7-4-2-1-3-6(7)5-8-12-9(10(15)16)14-13-8;/h1-4H,5H2,(H,15,16)(H,12,13,14);1H
InChIKeyJOGBLCPOEOFSHX-UHFFFAOYSA-N
MW257.65 g/mol
LogP1.65
Rot. Bonds3

About 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride

5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride (PubChem CID 135313832) has the molecular formula C10H9ClFN3O2 and a molecular weight of 257.65 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
PubChem CID135313832
Molecular FormulaC10H9ClFN3O2
Molecular Weight257.65 g/mol
Exact Mass257.04
IUPAC Name5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C10H8FN3O2.ClH/c11-7-4-2-1-3-6(7)5-8-12-9(10(15)16)14-13-8;/h1-4H,5H2,(H,15,16)(H,12,13,14);1H
InChIKeyJOGBLCPOEOFSHX-UHFFFAOYSA-N
XLogP1.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 82480480
ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 157020899
5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid
CID 172842157
N-(2,3-dimethylphenyl)-2-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 53168975
N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 154659029
5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 135354526
2-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82566740
N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658950
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
2-[(2-fluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid
CID 115066197
2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82064502
N-[2-(2-fluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136832022

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride (CID 135313832) is 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1n[nH]c(Cc2ccccc2F)n1.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride?
The InChIKey is JOGBLCPOEOFSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2.ClH/c11-7-4-2-1-3-6(7)5-8-12-9(10(15)16)14-13-8;/h1-4H,5H2,(H,15,16)(H,12,13,14);1H.
What are the key properties of 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride?
5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride has a molecular weight of 257.65 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 135313832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).