[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine

C11H11F3N4 — CID 55029966

IUPAC[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
SMILESCc1ccc(-n2cc(CN)nn2)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N4/c1-7-2-3-9(4-10(7)11(12,13)14)18-6-8(5-15)16-17-18/h2-4,6H,5,15H2,1H3
InChIKeyPKUZUQFYVSMJEC-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.05
Rot. Bonds2

About [1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine

[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine (PubChem CID 55029966) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is [1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
PubChem CID55029966
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
SMILESCc1ccc(-n2cc(CN)nn2)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N4/c1-7-2-3-9(4-10(7)11(12,13)14)18-6-8(5-15)16-17-18/h2-4,6H,5,15H2,1H3
InChIKeyPKUZUQFYVSMJEC-UHFFFAOYSA-N
XLogP2.05
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine (CID 55029966) is [1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine is Cc1ccc(-n2cc(CN)nn2)cc1C(F)(F)F.
What is the InChIKey of [1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
The InChIKey is PKUZUQFYVSMJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-7-2-3-9(4-10(7)11(12,13)14)18-6-8(5-15)16-17-18/h2-4,6H,5,15H2,1H3.
What are the key properties of [1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine has a molecular weight of 256.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine is sourced from PubChem (CID 55029966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).