3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

C15H10Cl2F3N5 — CID 118632468

IUPAC3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3cccc(C(F)(F)F)c3)c(Cl)c2)n[nH]1
InChIInChI=1S/C15H10Cl2F3N5/c16-10-5-9(22-14-23-13(21)24-25-14)6-11(17)12(10)7-2-1-3-8(4-7)15(18,19)20/h1-6H,(H4,21,22,23,24,25)
InChIKeyIZQWHJRCSSYTTE-UHFFFAOYSA-N
MW388.18 g/mol
LogP5.12
Rot. Bonds3

About 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632468) has the molecular formula C15H10Cl2F3N5 and a molecular weight of 388.18 g/mol. Its IUPAC name is 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632468
Molecular FormulaC15H10Cl2F3N5
Molecular Weight388.18 g/mol
Exact Mass387.03
IUPAC Name3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3cccc(C(F)(F)F)c3)c(Cl)c2)n[nH]1
InChIInChI=1S/C15H10Cl2F3N5/c16-10-5-9(22-14-23-13(21)24-25-14)6-11(17)12(10)7-2-1-3-8(4-7)15(18,19)20/h1-6H,(H4,21,22,23,24,25)
InChIKeyIZQWHJRCSSYTTE-UHFFFAOYSA-N
XLogP5.12
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.18
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-4-(5-(4-(trifluoromethyl)benzylamino)-1H-1,2,4-triazol-3-ylamino)benzonitrile
CID 78318114
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
N*3*-(2,6-Dichloro-4'-methanesulfonyl-3'-trifluoromethyl-biphenyl-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 85469774
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide
CID 85469946
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2-fluorophenyl]methanesulfonamide
CID 85470058
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
N-[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
CID 118624893
3-N-[3,5-dichloro-4-(4-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118624996
N-((4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-6'-(trifluoromethyl)biphenyl-3-yl)methyl)methanesulfonamide
CID 118625190
3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625337

Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632468) is 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3cccc(C(F)(F)F)c3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is IZQWHJRCSSYTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3N5/c16-10-5-9(22-14-23-13(21)24-25-14)6-11(17)12(10)7-2-1-3-8(4-7)15(18,19)20/h1-6H,(H4,21,22,23,24,25).
What are the key properties of 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 388.18 g/mol, XLogP of 5.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).