N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine

C18H15F3N4 — CID 170147492

IUPACN-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine
SMILESC/N=C/c1n[nH]nc1Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F3N4/c1-22-11-17-16(23-25-24-17)9-12-5-7-13(8-6-12)14-3-2-4-15(10-14)18(19,20)21/h2-8,10-11H,9H2,1H3,(H,23,24,25)/b22-11+
InChIKeyDGPKTZBILOOUHT-SSDVNMTOSA-N
MW344.34 g/mol
LogP4.13
Rot. Bonds4

About N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine

N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine (PubChem CID 170147492) has the molecular formula C18H15F3N4 and a molecular weight of 344.34 g/mol. Its IUPAC name is N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine.

Molecular Properties

Compound NameN-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine
PubChem CID170147492
Molecular FormulaC18H15F3N4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC NameN-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine
SMILESC/N=C/c1n[nH]nc1Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F3N4/c1-22-11-17-16(23-25-24-17)9-12-5-7-13(8-6-12)14-3-2-4-15(10-14)18(19,20)21/h2-8,10-11H,9H2,1H3,(H,23,24,25)/b22-11+
InChIKeyDGPKTZBILOOUHT-SSDVNMTOSA-N
XLogP4.13
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine?
The IUPAC name of N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine (CID 170147492) is N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine.
What is the SMILES notation for N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine?
The canonical SMILES for N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine is C/N=C/c1n[nH]nc1Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine?
The InChIKey is DGPKTZBILOOUHT-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H15F3N4/c1-22-11-17-16(23-25-24-17)9-12-5-7-13(8-6-12)14-3-2-4-15(10-14)18(19,20)21/h2-8,10-11H,9H2,1H3,(H,23,24,25)/b22-11+.
What are the key properties of N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine?
N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine has a molecular weight of 344.34 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine is sourced from PubChem (CID 170147492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).