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

C16H11F2N5O3 — CID 52948526

IUPAC4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid
SMILESNc1nc(Nc2ccc(C(=O)O)cc2)nn1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H11F2N5O3/c17-10-2-1-3-11(18)12(10)13(24)23-15(19)21-16(22-23)20-9-6-4-8(5-7-9)14(25)26/h1-7H,(H,25,26)(H3,19,20,21,22)
InChIKeyLTYMDXLXKVBMED-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.27
Rot. Bonds4

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

4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid (PubChem CID 52948526) has the molecular formula C16H11F2N5O3 and a molecular weight of 359.29 g/mol. Its IUPAC name is 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid
PubChem CID52948526
Molecular FormulaC16H11F2N5O3
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid
SMILESNc1nc(Nc2ccc(C(=O)O)cc2)nn1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H11F2N5O3/c17-10-2-1-3-11(18)12(10)13(24)23-15(19)21-16(22-23)20-9-6-4-8(5-7-9)14(25)26/h1-7H,(H,25,26)(H3,19,20,21,22)
InChIKeyLTYMDXLXKVBMED-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid (CID 52948526) is 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid is Nc1nc(Nc2ccc(C(=O)O)cc2)nn1C(=O)c1c(F)cccc1F.
What is the InChIKey of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid?
The InChIKey is LTYMDXLXKVBMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O3/c17-10-2-1-3-11(18)12(10)13(24)23-15(19)21-16(22-23)20-9-6-4-8(5-7-9)14(25)26/h1-7H,(H,25,26)(H3,19,20,21,22).
What are the key properties of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid?
4-[[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 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzoic acid is sourced from PubChem (CID 52948526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).