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

C16H17N5 — CID 5347203

IUPAC(E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c1
InChIInChI=1S/C16H17N5/c1-12-5-4-6-16(7-12)21-13(2)8-15(14(21)3)9-19-20-10-17-18-11-20/h4-11H,1-3H3/b19-9+
InChIKeyGGPILWYCLXYGIM-DJKKODMXSA-N
MW279.35 g/mol
LogP2.88
Rot. Bonds3

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

(E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5347203) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is (E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5347203
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name(E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c1
InChIInChI=1S/C16H17N5/c1-12-5-4-6-16(7-12)21-13(2)8-15(14(21)3)9-19-20-10-17-18-11-20/h4-11H,1-3H3/b19-9+
InChIKeyGGPILWYCLXYGIM-DJKKODMXSA-N
XLogP2.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.88
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'}

Analyze (E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2331284
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-{(E)-[1-(2,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858696
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
N-[(E)-(9-ethyl-9H-carbazol-3-yl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6858650
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 10408951
CID 71307851
CID 71307851
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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5347203) is (E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1cccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c1.
What is the InChIKey of (E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is GGPILWYCLXYGIM-DJKKODMXSA-N. The full InChI is InChI=1S/C16H17N5/c1-12-5-4-6-16(7-12)21-13(2)8-15(14(21)3)9-19-20-10-17-18-11-20/h4-11H,1-3H3/b19-9+.
What are the key properties of (E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 279.35 g/mol, XLogP of 2.88, 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-methylphenyl)pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5347203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).