[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine

C11H11F3N4 — CID 112593887

IUPAC[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3N4/c1-18-9(6-15)16-17-10(18)7-4-2-3-5-8(7)11(12,13)14/h2-5H,6,15H2,1H3
InChIKeyYCQUYNFTCSDUAM-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.96
Rot. Bonds2

About [4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine

[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593887) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is [4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID112593887
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3N4/c1-18-9(6-15)16-17-10(18)7-4-2-3-5-8(7)11(12,13)14/h2-5H,6,15H2,1H3
InChIKeyYCQUYNFTCSDUAM-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine (CID 112593887) is [4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of [4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is YCQUYNFTCSDUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-18-9(6-15)16-17-10(18)7-4-2-3-5-8(7)11(12,13)14/h2-5H,6,15H2,1H3.
What are the key properties of [4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine?
[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 256.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).