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

C14H10F3N5 — CID 662378

IUPACN-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine
SMILESFC(F)(F)c1cccc(-n2cccc2C=Nn2cnnc2)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
InChIKeyMCQNXECYOHEZOU-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.97
Rot. Bonds3

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

N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine (PubChem CID 662378) has the molecular formula C14H10F3N5 and a molecular weight of 305.26 g/mol. Its IUPAC name is N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine.

Molecular Properties

Compound NameN-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine
PubChem CID662378
Molecular FormulaC14H10F3N5
Molecular Weight305.26 g/mol
Exact Mass305.09
IUPAC NameN-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine
SMILESFC(F)(F)c1cccc(-n2cccc2C=Nn2cnnc2)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
InChIKeyMCQNXECYOHEZOU-UHFFFAOYSA-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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Related Compounds

1-Methyl-4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]indole
CID 11703148
N-({1-[4-(dimethylamino)phenyl]-1H-pyrrol-2-yl}methylene)-4H-1,2,4-triazol-4-amine
CID 6858549
N-(4H-1,2,4-triazol-4-yl)-N-({1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl}methylene)amine
CID 6859150
N-[(1-benzyl-1H-indol-3-yl)methylene]-4H-1,2,4-triazol-4-amine
CID 6858802
N-[(E)-(1-phenyl-1H-pyrrol-2-yl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6891089
(Z)-1-pyridin-3-yl-N-(1,2,4-triazol-4-yl)ethanimine
CID 6081356
US9981950, Example 113B
CID 118870083
US9981950, Example 114
CID 118870107
N-{(E)-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-4H-1,2,4-triazol-4-amine
CID 5349387
N-[(E)-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene]-4H-1,2,4-triazol-4-amine
CID 6858396
N-{(E)-[1-(3-chloro-4-methylphenyl)-1H-pyrrol-2-yl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858884
(E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6903048

Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine?
The IUPAC name of N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine (CID 662378) is N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine.
What is the SMILES notation for N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine?
The canonical SMILES for N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine is FC(F)(F)c1cccc(-n2cccc2C=Nn2cnnc2)c1.
What is the InChIKey of N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine?
The InChIKey is MCQNXECYOHEZOU-UHFFFAOYSA-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.
What are the key properties of N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine?
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 N-(1,2,4-triazol-4-yl)-1-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methanimine is sourced from PubChem (CID 662378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).