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

C17H14ClF3N6O — CID 118625067

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H14ClF3N6O/c1-23-14(28)9-4-2-8(3-5-9)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)
InChIKeyBHXDMGCKVMCCCA-UHFFFAOYSA-N
MW410.79 g/mol
LogP3.83
Rot. Bonds4

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

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide (PubChem CID 118625067) has the molecular formula C17H14ClF3N6O and a molecular weight of 410.79 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide
PubChem CID118625067
Molecular FormulaC17H14ClF3N6O
Molecular Weight410.79 g/mol
Exact Mass410.09
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H14ClF3N6O/c1-23-14(28)9-4-2-8(3-5-9)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)
InChIKeyBHXDMGCKVMCCCA-UHFFFAOYSA-N
XLogP3.83
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470164
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-(2-hydroxyethyl)-6'-(trifluoromethyl)biphenyl-4-carboxamide
CID 118624976
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
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide
CID 118625196
3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625337
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 118632502
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid
CID 118624940
3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide
CID 118625044
4'-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-2',6'-dichloro-biphenyl-4-carboxylic acid tert-butylamide
CID 85469713

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide (CID 118625067) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
The InChIKey is BHXDMGCKVMCCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O/c1-23-14(28)9-4-2-8(3-5-9)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 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide has a molecular weight of 410.79 g/mol, XLogP of 3.83, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 118625067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).