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

C14H10F3N5 — CID 6859150

IUPAC(E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine
SMILESFC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1
InChIInChI=1S/C14H10F3N5/c15-14(16,17)11-3-1-4-12(7-11)22-6-2-5-13(22)8-20-21-9-18-19-10-21/h1-10H/b20-8+
InChIKeyMCQNXECYOHEZOU-DNTJNYDQSA-N
MW305.26 g/mol
LogP2.97
Rot. Bonds3

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

(E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine (PubChem CID 6859150) has the molecular formula C14H10F3N5 and a molecular weight of 305.26 g/mol. Its IUPAC name is (E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine.

Molecular Properties

Compound Name(E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine
PubChem CID6859150
Molecular FormulaC14H10F3N5
Molecular Weight305.26 g/mol
Exact Mass305.09
IUPAC Name(E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine
SMILESFC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1
InChIInChI=1S/C14H10F3N5/c15-14(16,17)11-3-1-4-12(7-11)22-6-2-5-13(22)8-20-21-9-18-19-10-21/h1-10H/b20-8+
InChIKeyMCQNXECYOHEZOU-DNTJNYDQSA-N
XLogP2.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine?
The IUPAC name of (E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine (CID 6859150) is (E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine.
What is the SMILES notation for (E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine?
The canonical SMILES for (E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine is FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1.
What is the InChIKey of (E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine?
The InChIKey is MCQNXECYOHEZOU-DNTJNYDQSA-N. The full InChI is InChI=1S/C14H10F3N5/c15-14(16,17)11-3-1-4-12(7-11)22-6-2-5-13(22)8-20-21-9-18-19-10-21/h1-10H/b20-8+.
What are the key properties of (E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine?
(E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine has a molecular weight of 305.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine is sourced from PubChem (CID 6859150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).