2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide

C12H15FN6O — CID 62103248

IUPAC2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
SMILESCC(Nc1cc(C(N)=O)c(N)cc1F)c1nncn1C
InChIInChI=1S/C12H15FN6O/c1-6(12-18-16-5-19(12)2)17-10-3-7(11(15)20)9(14)4-8(10)13/h3-6,17H,14H2,1-2H3,(H2,15,20)
InChIKeyPEKYHCFIRXJCGE-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.81
Rot. Bonds4

About 2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide

2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide (PubChem CID 62103248) has the molecular formula C12H15FN6O and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
PubChem CID62103248
Molecular FormulaC12H15FN6O
Molecular Weight278.29 g/mol
Exact Mass278.13
IUPAC Name2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
SMILESCC(Nc1cc(C(N)=O)c(N)cc1F)c1nncn1C
InChIInChI=1S/C12H15FN6O/c1-6(12-18-16-5-19(12)2)17-10-3-7(11(15)20)9(14)4-8(10)13/h3-6,17H,14H2,1-2H3,(H2,15,20)
InChIKeyPEKYHCFIRXJCGE-UHFFFAOYSA-N
XLogP0.81
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 104500536
5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62105463
2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
CID 55037691
5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62117753
4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 65342783
methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 115545800
2-amino-4-fluoro-5-(hexan-2-ylamino)benzamide
CID 62201221
3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 62119547
2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
CID 55037646
2-amino-5-(1-cyclopropylpropan-2-ylamino)-4-fluorobenzamide
CID 63996582
1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 62118811
4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-4,5-diamine
CID 82237287

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The IUPAC name of 2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide (CID 62103248) is 2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide.
What is the SMILES notation for 2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The canonical SMILES for 2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide is CC(Nc1cc(C(N)=O)c(N)cc1F)c1nncn1C.
What is the InChIKey of 2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The InChIKey is PEKYHCFIRXJCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN6O/c1-6(12-18-16-5-19(12)2)17-10-3-7(11(15)20)9(14)4-8(10)13/h3-6,17H,14H2,1-2H3,(H2,15,20).
What are the key properties of 2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide has a molecular weight of 278.29 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide is sourced from PubChem (CID 62103248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).