3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide

C17H14F4N6O — CID 118625044

IUPAC3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)c1
InChIInChI=1S/C17H14F4N6O/c1-23-14(28)9-4-2-3-8(5-9)13-11(17(19,20)21)6-10(7-12(13)18)24-16-25-15(22)26-27-16/h2-7H,1H3,(H,23,28)(H4,22,24,25,26,27)
InChIKeyANFSZUFWGRBEQG-UHFFFAOYSA-N
MW394.33 g/mol
LogP3.32
Rot. Bonds4

About 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide

3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide (PubChem CID 118625044) has the molecular formula C17H14F4N6O and a molecular weight of 394.33 g/mol. Its IUPAC name is 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide
PubChem CID118625044
Molecular FormulaC17H14F4N6O
Molecular Weight394.33 g/mol
Exact Mass394.12
IUPAC Name3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)c1
InChIInChI=1S/C17H14F4N6O/c1-23-14(28)9-4-2-3-8(5-9)13-11(17(19,20)21)6-10(7-12(13)18)24-16-25-15(22)26-27-16/h2-7H,1H3,(H,23,28)(H4,22,24,25,26,27)
InChIKeyANFSZUFWGRBEQG-UHFFFAOYSA-N
XLogP3.32
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-{[1-(3,4-Dimethylphenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}-3,5-bis(trifluoromethyl)benzamide
CID 16030215
4-((5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-YL)amino)-N-methylbenzamide
CID 168267320
4-[[5-amino-1-[2,6-difluoro-3-[(prop-2-enoylamino)methyl]benzoyl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
CID 168285419
4-[[5-amino-1-[2,6-difluoro-3-[2-(prop-2-enoylamino)ethyl]benzoyl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
CID 168288884
4-[[5-amino-1-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-2,6-difluorobenzoyl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
CID 168295142
4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-4-fluoro-N-methyl-6'-(trifluoromethyl)biphenyl-3-carboxamide
CID 118624766
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide
CID 118624875
4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-3-fluoro-N-methyl-6'-(trifluoromethyl)biphenyl-4-carboxamide
CID 118625006
4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-4-fluoro-N-(2-hydroxyethyl)-6'-(trifluoromethyl)biphenyl-3-carboxamide
CID 118625039
4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-N-methyl-6'-(trifluoromethyl)biphenyl-4-carboxamide
CID 118625067
N-(5-anilino-1H-1,2,4-triazol-3-yl)benzamide
CID 125464900
3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide
CID 118624928

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide (CID 118625044) is 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
The InChIKey is ANFSZUFWGRBEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N6O/c1-23-14(28)9-4-2-3-8(5-9)13-11(17(19,20)21)6-10(7-12(13)18)24-16-25-15(22)26-27-16/h2-7H,1H3,(H,23,28)(H4,22,24,25,26,27).
What are the key properties of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide has a molecular weight of 394.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 118625044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).