3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid

C10H7FN4O3 — CID 63652950

IUPAC3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ncn[nH]2)c(F)c1
InChIInChI=1S/C10H7FN4O3/c11-6-3-5(10(17)18)1-2-7(6)14-9(16)8-12-4-13-15-8/h1-4H,(H,14,16)(H,17,18)(H,12,13,15)
InChIKeyXDARWSYBIYYQTQ-UHFFFAOYSA-N
MW250.19 g/mol
LogP0.89
Rot. Bonds3

About 3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid

3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid (PubChem CID 63652950) has the molecular formula C10H7FN4O3 and a molecular weight of 250.19 g/mol. Its IUPAC name is 3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
PubChem CID63652950
Molecular FormulaC10H7FN4O3
Molecular Weight250.19 g/mol
Exact Mass250.05
IUPAC Name3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ncn[nH]2)c(F)c1
InChIInChI=1S/C10H7FN4O3/c11-6-3-5(10(17)18)1-2-7(6)14-9(16)8-12-4-13-15-8/h1-4H,(H,14,16)(H,17,18)(H,12,13,15)
InChIKeyXDARWSYBIYYQTQ-UHFFFAOYSA-N
XLogP0.89
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652944
3-fluoro-4-(pyrimidine-5-carbonylamino)benzoic acid
CID 102921504
5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652241
4-[(3,4-dichlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190261
N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 107642769
3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid
CID 112555172
3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 82830260
3-fluoro-4-[(3-hydroxypyridine-2-carbonyl)amino]benzoic acid
CID 63189731
4-[(2-chloropyridine-4-carbonyl)amino]-3-fluorobenzoic acid
CID 103871818
4-[(4-amino-3-fluorobenzoyl)amino]-3-fluorobenzoic acid
CID 63189025
4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
CID 107728087
4-[(3,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189775

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid (CID 63652950) is 3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)c2ncn[nH]2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The InChIKey is XDARWSYBIYYQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4O3/c11-6-3-5(10(17)18)1-2-7(6)14-9(16)8-12-4-13-15-8/h1-4H,(H,14,16)(H,17,18)(H,12,13,15).
What are the key properties of 3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid has a molecular weight of 250.19 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid is sourced from PubChem (CID 63652950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).