2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid

C11H7F3N4O3 — CID 66270274

IUPAC2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cn[nH]n1
InChIInChI=1S/C11H7F3N4O3/c12-11(13,14)5-1-2-7(6(3-5)10(20)21)16-9(19)8-4-15-18-17-8/h1-4H,(H,16,19)(H,20,21)(H,15,17,18)
InChIKeyLFHLBSOIDQPKGH-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.77
Rot. Bonds3

About 2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid

2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 66270274) has the molecular formula C11H7F3N4O3 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID66270274
Molecular FormulaC11H7F3N4O3
Molecular Weight300.20 g/mol
Exact Mass300.05
IUPAC Name2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cn[nH]n1
InChIInChI=1S/C11H7F3N4O3/c12-11(13,14)5-1-2-7(6(3-5)10(20)21)16-9(19)8-4-15-18-17-8/h1-4H,(H,16,19)(H,20,21)(H,15,17,18)
InChIKeyLFHLBSOIDQPKGH-UHFFFAOYSA-N
XLogP1.77
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 110475487
5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283056
2-(thiadiazole-5-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269359
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
4-chloro-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283058
4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 114003870
N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide
CID 82016550
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22143302
2-(furan-3-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269172
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515

Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid (CID 66270274) is 2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid is O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cn[nH]n1.
What is the InChIKey of 2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is LFHLBSOIDQPKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O3/c12-11(13,14)5-1-2-7(6(3-5)10(20)21)16-9(19)8-4-15-18-17-8/h1-4H,(H,16,19)(H,20,21)(H,15,17,18).
What are the key properties of 2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid?
2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 300.20 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 66270274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).