2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile

C17H11Cl2F3N6 — CID 78318114

IUPAC2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile
SMILESN#Cc1c(Cl)cc(Nc2nc(NCc3ccc(C(F)(F)F)cc3)n[nH]2)cc1Cl
InChIInChI=1S/C17H11Cl2F3N6/c18-13-5-11(6-14(19)12(13)7-23)25-16-26-15(27-28-16)24-8-9-1-3-10(4-2-9)17(20,21)22/h1-6H,8H2,(H3,24,25,26,27,28)
InChIKeyINPNHHCSPGUKHE-UHFFFAOYSA-N
MW427.22 g/mol
LogP5.36
Rot. Bonds5

About 2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile

2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile (PubChem CID 78318114) has the molecular formula C17H11Cl2F3N6 and a molecular weight of 427.22 g/mol. Its IUPAC name is 2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile
PubChem CID78318114
Molecular FormulaC17H11Cl2F3N6
Molecular Weight427.22 g/mol
Exact Mass426.04
IUPAC Name2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile
SMILESN#Cc1c(Cl)cc(Nc2nc(NCc3ccc(C(F)(F)F)cc3)n[nH]2)cc1Cl
InChIInChI=1S/C17H11Cl2F3N6/c18-13-5-11(6-14(19)12(13)7-23)25-16-26-15(27-28-16)24-8-9-1-3-10(4-2-9)17(20,21)22/h1-6H,8H2,(H3,24,25,26,27,28)
InChIKeyINPNHHCSPGUKHE-UHFFFAOYSA-N
XLogP5.36
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.22
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile with MolForge

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Related Compounds

N-(4-((2,4-dichlorobenzyl)amino)benzyl)-1H-1,2,4-triazol-5-amine
CID 851510
5-N-(3,5-dichlorophenyl)-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 78318169
N*3*-(3,5-Dichloro-phenyl)-N*5*-(3-trifluoromethyl-benzyl)-1H-[1,2,4]triazole-3,5-diamine
CID 78318170
3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470164
N3-(2,6-dichloro-2'-fluorobiphenyl-4-yl)-1H-1,2,4-triazole-3,5-diamine
CID 118624777
3-N-[3,5-dichloro-4-(4-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118624996
3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625337
3-N-[3,5-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632466
3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632468
3-N-[3-chloro-4-(4-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632475
3-N-[3-chloro-4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632478
N*3*-(2-Chloro-3',4'-difluoro-biphenyl-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 118632479

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile?
The IUPAC name of 2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile (CID 78318114) is 2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile.
What is the SMILES notation for 2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile?
The canonical SMILES for 2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile is N#Cc1c(Cl)cc(Nc2nc(NCc3ccc(C(F)(F)F)cc3)n[nH]2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile?
The InChIKey is INPNHHCSPGUKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N6/c18-13-5-11(6-14(19)12(13)7-23)25-16-26-15(27-28-16)24-8-9-1-3-10(4-2-9)17(20,21)22/h1-6H,8H2,(H3,24,25,26,27,28).
What are the key properties of 2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile?
2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile has a molecular weight of 427.22 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazol-5-yl]amino]benzonitrile is sourced from PubChem (CID 78318114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).