2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline

C9H7F3N4 — CID 2330455

IUPAC2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)6-1-2-8(7(13)3-6)16-5-14-4-15-16/h1-5H,13H2
InChIKeyIELXEIUQSUFWOK-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.87
Rot. Bonds1

About 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline

2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline (PubChem CID 2330455) has the molecular formula C9H7F3N4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline
PubChem CID2330455
Molecular FormulaC9H7F3N4
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Name2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)6-1-2-8(7(13)3-6)16-5-14-4-15-16/h1-5H,13H2
InChIKeyIELXEIUQSUFWOK-UHFFFAOYSA-N
XLogP1.87
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482004
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 24686140
1-(3-Trifluoromethyl-phenyl)-1H-tetrazole
CID 825506
2-(1H-1,2,4-triazol-1-yl)aniline
CID 10749486
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205
4-(3-amino-1H-1,2,4-triazol-1-yl)benzonitrile
CID 61176978
1-(4-Methylphenyl)-1,2,4-triazole
CID 9989504
1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 751804
4-(1H-1,2,4-Triazol-1-ylmethyl)benzenamine hydrochloride
CID 11701279
1-(3-Trifluoromethylphenyl)-1,2,4-triazole
CID 13714261
1-[2-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 23180232

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline (CID 2330455) is 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline?
The InChIKey is IELXEIUQSUFWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4/c10-9(11,12)6-1-2-8(7(13)3-6)16-5-14-4-15-16/h1-5H,13H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline?
2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline has a molecular weight of 228.18 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 2330455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).