N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline

C11H11F3N4 — CID 114168065

IUPACN-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(C(F)(F)F)cc1)c1ncn[nH]1
InChIInChI=1S/C11H11F3N4/c1-7(10-15-6-16-18-10)17-9-4-2-8(3-5-9)11(12,13)14/h2-7,17H,1H3,(H,15,16,18)
InChIKeyTWIYAHIVWQZOJD-UHFFFAOYSA-N
MW256.23 g/mol
LogP3.00
Rot. Bonds3

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

N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 114168065) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
PubChem CID114168065
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(C(F)(F)F)cc1)c1ncn[nH]1
InChIInChI=1S/C11H11F3N4/c1-7(10-15-6-16-18-10)17-9-4-2-8(3-5-9)11(12,13)14/h2-7,17H,1H3,(H,15,16,18)
InChIKeyTWIYAHIVWQZOJD-UHFFFAOYSA-N
XLogP3.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-4-amine
CID 106283037
N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 65360362
N-(1-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 43192853
5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole
CID 122539191
3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
CID 106281307
N-[1H-1,2,4-triazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65360853
6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 114168059
methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate
CID 106282841
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 43760127
4-(trifluoromethyl)-N-(2,5,5-trimethylhexan-3-yl)aniline
CID 59205123
4-chloro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 43104527
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 103716638

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline (CID 114168065) is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline is CC(Nc1ccc(C(F)(F)F)cc1)c1ncn[nH]1.
What is the InChIKey of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is TWIYAHIVWQZOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-7(10-15-6-16-18-10)17-9-4-2-8(3-5-9)11(12,13)14/h2-7,17H,1H3,(H,15,16,18).
What are the key properties of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 256.23 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 114168065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).