[1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine

C11H11F3N4O — CID 62950148

IUPAC[1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncn(Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C11H11F3N4O/c12-11(13,14)19-9-3-1-8(2-4-9)6-18-7-16-10(5-15)17-18/h1-4,7H,5-6,15H2
InChIKeyXGSZZRHBSANELM-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.68
Rot. Bonds4

About [1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine

[1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 62950148) has the molecular formula C11H11F3N4O and a molecular weight of 272.23 g/mol. Its IUPAC name is [1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID62950148
Molecular FormulaC11H11F3N4O
Molecular Weight272.23 g/mol
Exact Mass272.09
IUPAC Name[1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncn(Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C11H11F3N4O/c12-11(13,14)19-9-3-1-8(2-4-9)6-18-7-16-10(5-15)17-18/h1-4,7H,5-6,15H2
InChIKeyXGSZZRHBSANELM-UHFFFAOYSA-N
XLogP1.68
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine (CID 62950148) is [1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine is NCc1ncn(Cc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of [1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is XGSZZRHBSANELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O/c12-11(13,14)19-9-3-1-8(2-4-9)6-18-7-16-10(5-15)17-18/h1-4,7H,5-6,15H2.
What are the key properties of [1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine?
[1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 272.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 62950148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).