3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid

C16H11F2N5O3 — CID 52942437

IUPAC3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid
SMILESNc1nc(Nc2cccc(C(=O)O)c2)nn1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H11F2N5O3/c17-10-5-2-6-11(18)12(10)13(24)23-15(19)21-16(22-23)20-9-4-1-3-8(7-9)14(25)26/h1-7H,(H,25,26)(H3,19,20,21,22)
InChIKeyNDUDLSAXSTVEQW-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.27
Rot. Bonds4

About 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid

3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid (PubChem CID 52942437) has the molecular formula C16H11F2N5O3 and a molecular weight of 359.29 g/mol. Its IUPAC name is 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid
PubChem CID52942437
Molecular FormulaC16H11F2N5O3
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid
SMILESNc1nc(Nc2cccc(C(=O)O)c2)nn1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H11F2N5O3/c17-10-5-2-6-11(18)12(10)13(24)23-15(19)21-16(22-23)20-9-4-1-3-8(7-9)14(25)26/h1-7H,(H,25,26)(H3,19,20,21,22)
InChIKeyNDUDLSAXSTVEQW-UHFFFAOYSA-N
XLogP2.27
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid with MolForge

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Related Compounds

(5-amino-3-(phenylamino)-1H-1,2,4-triazol-1-yl)(2,6-difluorophenyl)methanone
CID 20820292
methyl 4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52941228
ethyl 3-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52944839
4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoic acid
CID 52948526
3-[(4-Anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid
CID 2068150
3-[(4,6-Dianilino-1,3,5-triazin-2-yl)amino]benzoic acid
CID 1023730
ethyl 3-(5-amino-1-(2-fluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52943672
3-(5-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 1291984
ethyl 3-(5-amino-1-benzoyl-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52944095
ethyl 3-(5-amino-1-(4-(trifluoromethyl)benzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52944096
ethyl 3-(3-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-5-ylamino)benzoate
CID 52947328
ethyl 3-(5-amino-1-(4-(dimethylamino)benzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52950144

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid (CID 52942437) is 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid is Nc1nc(Nc2cccc(C(=O)O)c2)nn1C(=O)c1c(F)cccc1F.
What is the InChIKey of 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid?
The InChIKey is NDUDLSAXSTVEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O3/c17-10-5-2-6-11(18)12(10)13(24)23-15(19)21-16(22-23)20-9-4-1-3-8(7-9)14(25)26/h1-7H,(H,25,26)(H3,19,20,21,22).
What are the key properties of 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid?
3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid has a molecular weight of 359.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid is sourced from PubChem (CID 52942437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).