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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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).