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

C16H14F3N5 — CID 6858396

IUPAC(E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3N5/c1-11-6-13(8-22-23-9-20-21-10-23)12(2)24(11)15-5-3-4-14(7-15)16(17,18)19/h3-10H,1-2H3/b22-8+
InChIKeyDHIAXPDBWKTVFF-GZIVZEMBSA-N
MW333.32 g/mol
LogP3.59
Rot. Bonds3

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

(E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858396) has the molecular formula C16H14F3N5 and a molecular weight of 333.32 g/mol. Its IUPAC name is (E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858396
Molecular FormulaC16H14F3N5
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name(E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3N5/c1-11-6-13(8-22-23-9-20-21-10-23)12(2)24(11)15-5-3-4-14(7-15)16(17,18)19/h3-10H,1-2H3/b22-8+
InChIKeyDHIAXPDBWKTVFF-GZIVZEMBSA-N
XLogP3.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6858396) is (E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is DHIAXPDBWKTVFF-GZIVZEMBSA-N. The full InChI is InChI=1S/C16H14F3N5/c1-11-6-13(8-22-23-9-20-21-10-23)12(2)24(11)15-5-3-4-14(7-15)16(17,18)19/h3-10H,1-2H3/b22-8+.
What are the key properties of (E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 333.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).