2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline

C15H11F3N4 — CID 54772723

IUPAC2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11F3N4/c16-15(17,18)10-5-3-4-9(8-10)13-20-14(22-21-13)11-6-1-2-7-12(11)19/h1-8H,19H2,(H,20,21,22)
InChIKeyUDDMAKLOAYJECM-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.74
Rot. Bonds2

About 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline

2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline (PubChem CID 54772723) has the molecular formula C15H11F3N4 and a molecular weight of 304.28 g/mol. Its IUPAC name is 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline
PubChem CID54772723
Molecular FormulaC15H11F3N4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Name2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11F3N4/c16-15(17,18)10-5-3-4-9(8-10)13-20-14(22-21-13)11-6-1-2-7-12(11)19/h1-8H,19H2,(H,20,21,22)
InChIKeyUDDMAKLOAYJECM-UHFFFAOYSA-N
XLogP3.74
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline
CID 71694720
3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569257
(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethanamine
CID 94902136
2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 62947410
5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61353780
2-chloro-5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569503
6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine
CID 12535593
2-chloro-6-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 107051661
5-amino-3-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 117127130
5-(2-fluorophenyl)-3-phenyl-1H-1,2,4-triazole
CID 61343278
5-[3-(trifluoromethyl)phenyl]pyridazin-4-amine
CID 117127400
(3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one
CID 59272738

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline?
The IUPAC name of 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline (CID 54772723) is 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline.
What is the SMILES notation for 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline?
The canonical SMILES for 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline is Nc1ccccc1-c1nc(-c2cccc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline?
The InChIKey is UDDMAKLOAYJECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4/c16-15(17,18)10-5-3-4-9(8-10)13-20-14(22-21-13)11-6-1-2-7-12(11)19/h1-8H,19H2,(H,20,21,22).
What are the key properties of 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline?
2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline has a molecular weight of 304.28 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline is sourced from PubChem (CID 54772723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).