N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline

C12H13F3N4 — CID 55062766

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCC(Nc1ccccc1C(F)(F)F)c1nncn1C
InChIInChI=1S/C12H13F3N4/c1-8(11-18-16-7-19(11)2)17-10-6-4-3-5-9(10)12(13,14)15/h3-8,17H,1-2H3
InChIKeyHWLVMXICOUHLBD-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.01
Rot. Bonds3

About N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline (PubChem CID 55062766) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
PubChem CID55062766
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCC(Nc1ccccc1C(F)(F)F)c1nncn1C
InChIInChI=1S/C12H13F3N4/c1-8(11-18-16-7-19(11)2)17-10-6-4-3-5-9(10)12(13,14)15/h3-8,17H,1-2H3
InChIKeyHWLVMXICOUHLBD-UHFFFAOYSA-N
XLogP3.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline (CID 55062766) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline is CC(Nc1ccccc1C(F)(F)F)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is HWLVMXICOUHLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-8(11-18-16-7-19(11)2)17-10-6-4-3-5-9(10)12(13,14)15/h3-8,17H,1-2H3.
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline has a molecular weight of 270.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 55062766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).