(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine

C12H11F3N4 — CID 6900463

IUPAC(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine
SMILESCc1nnc(C)n1/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11F3N4/c1-8-17-18-9(2)19(8)16-7-10-5-3-4-6-11(10)12(13,14)15/h3-7H,1-2H3/b16-7+
InChIKeyZOTRHZKBKDREBL-FRKPEAEDSA-N
MW268.24 g/mol
LogP2.80
Rot. Bonds2

About (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine

(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine (PubChem CID 6900463) has the molecular formula C12H11F3N4 and a molecular weight of 268.24 g/mol. Its IUPAC name is (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine
PubChem CID6900463
Molecular FormulaC12H11F3N4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine
SMILESCc1nnc(C)n1/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11F3N4/c1-8-17-18-9(2)19(8)16-7-10-5-3-4-6-11(10)12(13,14)15/h3-7H,1-2H3/b16-7+
InChIKeyZOTRHZKBKDREBL-FRKPEAEDSA-N
XLogP2.80
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine (CID 6900463) is (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine is Cc1nnc(C)n1/N=C/c1ccccc1C(F)(F)F.
What is the InChIKey of (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine?
The InChIKey is ZOTRHZKBKDREBL-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H11F3N4/c1-8-17-18-9(2)19(8)16-7-10-5-3-4-6-11(10)12(13,14)15/h3-7H,1-2H3/b16-7+.
What are the key properties of (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine?
(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine has a molecular weight of 268.24 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[2-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 6900463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).