5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid

C9H5ClFN3O2 — CID 83648852

IUPAC5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H5ClFN3O2/c10-5-3-4(1-2-6(5)11)7-8(9(15)16)13-14-12-7/h1-3H,(H,15,16)(H,12,13,14)
InChIKeyXPNVQPDBMNOSIG-UHFFFAOYSA-N
MW241.61 g/mol
LogP1.96
Rot. Bonds2

About 5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid

5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid (PubChem CID 83648852) has the molecular formula C9H5ClFN3O2 and a molecular weight of 241.61 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid
PubChem CID83648852
Molecular FormulaC9H5ClFN3O2
Molecular Weight241.61 g/mol
Exact Mass241.01
IUPAC Name5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H5ClFN3O2/c10-5-3-4(1-2-6(5)11)7-8(9(15)16)13-14-12-7/h1-3H,(H,15,16)(H,12,13,14)
InChIKeyXPNVQPDBMNOSIG-UHFFFAOYSA-N
XLogP1.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.61
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
CID 83656916
5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid
CID 82372862
5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid
CID 155250572
3-(3-chloro-4-fluorophenyl)pyrazine-2-carboxylic acid
CID 82481564
3-(3-chloro-4-fluorophenyl)-1H-indazole-6-carboxylic acid
CID 39218901
2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 62532949
5-[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169402462
4-chloro-2-(3-chloro-4-fluorophenyl)benzoic acid
CID 53226934
5-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403507
3-chloro-6-(4-chlorophenyl)-5-fluoropyridine-2-carboxylic acid
CID 141310101
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid (CID 83648852) is 5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid?
The InChIKey is XPNVQPDBMNOSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3O2/c10-5-3-4(1-2-6(5)11)7-8(9(15)16)13-14-12-7/h1-3H,(H,15,16)(H,12,13,14).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid?
5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid has a molecular weight of 241.61 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 83648852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).