5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine

C15H12F3N5O — CID 155586796

IUPAC5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESNc1ccc(-c2nc(N)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C15H12F3N5O/c16-15(17,18)24-12-7-5-11(6-8-12)23-14(20)21-13(22-23)9-1-3-10(19)4-2-9/h1-8H,19H2,(H2,20,21,22)
InChIKeyCYJQXWXKRQZNCO-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.00
Rot. Bonds3

About 5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine

5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (PubChem CID 155586796) has the molecular formula C15H12F3N5O and a molecular weight of 335.29 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
PubChem CID155586796
Molecular FormulaC15H12F3N5O
Molecular Weight335.29 g/mol
Exact Mass335.10
IUPAC Name5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESNc1ccc(-c2nc(N)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C15H12F3N5O/c16-15(17,18)24-12-7-5-11(6-8-12)23-14(20)21-13(22-23)9-1-3-10(19)4-2-9/h1-8H,19H2,(H2,20,21,22)
InChIKeyCYJQXWXKRQZNCO-UHFFFAOYSA-N
XLogP3.00
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 163216385
5-(4-methylphenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 167211731
1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
CID 167211720
2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 62202664
1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-amine
CID 62507837
5-iodo-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 66297036
4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 167212204
4-chloro-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 116629481
4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline
CID 68628481
2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
CID 178019259
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
formohydrazide;4-(trifluoromethoxy)aniline
CID 175142236

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (CID 155586796) is 5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is Nc1ccc(-c2nc(N)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is CYJQXWXKRQZNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O/c16-15(17,18)24-12-7-5-11(6-8-12)23-14(20)21-13(22-23)9-1-3-10(19)4-2-9/h1-8H,19H2,(H2,20,21,22).
What are the key properties of 5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 335.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 155586796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).