3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide

C10H9F2N5O — CID 107121292

IUPAC3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1ncnc1NC(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C10H9F2N5O/c1-17-10(14-4-15-17)16-9(18)6-2-5(11)3-7(13)8(6)12/h2-4H,13H2,1H3,(H,14,15,16,18)
InChIKeyVVGOKXMQIHRIFT-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.93
Rot. Bonds2

About 3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide

3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide (PubChem CID 107121292) has the molecular formula C10H9F2N5O and a molecular weight of 253.21 g/mol. Its IUPAC name is 3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
PubChem CID107121292
Molecular FormulaC10H9F2N5O
Molecular Weight253.21 g/mol
Exact Mass253.08
IUPAC Name3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1ncnc1NC(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C10H9F2N5O/c1-17-10(14-4-15-17)16-9(18)6-2-5(11)3-7(13)8(6)12/h2-4H,13H2,1H3,(H,14,15,16,18)
InChIKeyVVGOKXMQIHRIFT-UHFFFAOYSA-N
XLogP0.93
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide
CID 107122204
3-amino-2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 112576091
3-amino-2,5-difluoro-N-(6-methyl-3-pyridinyl)benzamide
CID 107121288
N-(2-methyl-1,2,4-triazol-3-yl)acetamide
CID 119096873
3-amino-N-(2-bromo-4,6-difluorophenyl)-2,5-difluorobenzamide
CID 107120482
4-fluoro-3-methyl-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 80710118
1-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 130667068
3-amino-N-(4-bromo-3,5-dimethylphenyl)-2,5-difluorobenzamide
CID 107571068
3-bromo-4-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 103769476
5-bromo-2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)pyridine-3-carboxamide
CID 80709517
2-amino-6-chloro-N-(2-methyl-1,2,4-triazol-3-yl)pyridine-4-carboxamide
CID 80716626
2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide
CID 80709861

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide (CID 107121292) is 3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide is Cn1ncnc1NC(=O)c1cc(F)cc(N)c1F.
What is the InChIKey of 3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide?
The InChIKey is VVGOKXMQIHRIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N5O/c1-17-10(14-4-15-17)16-9(18)6-2-5(11)3-7(13)8(6)12/h2-4H,13H2,1H3,(H,14,15,16,18).
What are the key properties of 3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide?
3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide has a molecular weight of 253.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 107121292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).