5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

C16H13F3N4 — CID 102104094

IUPAC5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1ccc(-c2nc(N)nn2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3N4/c1-10-2-4-11(5-3-10)14-21-15(20)22-23(14)13-8-6-12(7-9-13)16(17,18)19/h2-9H,1H3,(H2,20,22)
InChIKeyHYBKXBKKCJRDBD-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.84
Rot. Bonds2

About 5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 102104094) has the molecular formula C16H13F3N4 and a molecular weight of 318.30 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID102104094
Molecular FormulaC16H13F3N4
Molecular Weight318.30 g/mol
Exact Mass318.11
IUPAC Name5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1ccc(-c2nc(N)nn2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3N4/c1-10-2-4-11(5-3-10)14-21-15(20)22-23(14)13-8-6-12(7-9-13)16(17,18)19/h2-9H,1H3,(H2,20,22)
InChIKeyHYBKXBKKCJRDBD-UHFFFAOYSA-N
XLogP3.84
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-biphenyl-4-yl-4-(2-fluorophenyl)-5-isopropyl-4H-1,2,4-triazole
CID 22019234
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
3-chloro-4,5-diphenyl-4H-1,2,4-triazole
CID 12267314
4-[1-(4-aminophenyl)-1H-tetraazol-5-yl]phenylamine
CID 852671
1-(4-Methylphenyl)-5-(3-methylphenyl)-1,2,3,4-tetraazole
CID 855892
1-(4-methylphenyl)-5-phenyl-1H-tetrazole
CID 3638362
3-Biphenyl-4-yl-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 4391207
1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455298
1-(4-Methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 6473223
1H-1,2,4-Triazole, 1,3,5-triphenyl-
CID 563249
5-(4-methylphenyl)-N-phenyl-1H-1,2,4-triazol-3-amine
CID 2951125
N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 44525844

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 102104094) is 5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is Cc1ccc(-c2nc(N)nn2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is HYBKXBKKCJRDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4/c1-10-2-4-11(5-3-10)14-21-15(20)22-23(14)13-8-6-12(7-9-13)16(17,18)19/h2-9H,1H3,(H2,20,22).
What are the key properties of 5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 318.30 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 102104094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).