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

C12H14F3N5 — CID 62118811

IUPAC1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC(Nc1ccc(N)cc1C(F)(F)F)c1nncn1C
InChIInChI=1S/C12H14F3N5/c1-7(11-19-17-6-20(11)2)18-10-4-3-8(16)5-9(10)12(13,14)15/h3-7,18H,16H2,1-2H3
InChIKeyWHEOHIRKJMXYEQ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.59
Rot. Bonds3

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

1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 62118811) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID62118811
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC(Nc1ccc(N)cc1C(F)(F)F)c1nncn1C
InChIInChI=1S/C12H14F3N5/c1-7(11-19-17-6-20(11)2)18-10-4-3-8(16)5-9(10)12(13,14)15/h3-7,18H,16H2,1-2H3
InChIKeyWHEOHIRKJMXYEQ-UHFFFAOYSA-N
XLogP2.59
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 62118811) is 1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine is CC(Nc1ccc(N)cc1C(F)(F)F)c1nncn1C.
What is the InChIKey of 1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is WHEOHIRKJMXYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5/c1-7(11-19-17-6-20(11)2)18-10-4-3-8(16)5-9(10)12(13,14)15/h3-7,18H,16H2,1-2H3.
What are the key properties of 1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 285.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 62118811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).