(E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine

C15H15N5 — CID 5349437

IUPAC(E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccc1
InChIInChI=1S/C15H15N5/c1-12-8-14(9-18-19-10-16-17-11-19)13(2)20(12)15-6-4-3-5-7-15/h3-11H,1-2H3/b18-9+
InChIKeyGKVOEINEAXXUDB-GIJQJNRQSA-N
MW265.32 g/mol
LogP2.57
Rot. Bonds3

About (E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5349437) has the molecular formula C15H15N5 and a molecular weight of 265.32 g/mol. Its IUPAC name is (E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5349437
Molecular FormulaC15H15N5
Molecular Weight265.32 g/mol
Exact Mass265.13
IUPAC Name(E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccc1
InChIInChI=1S/C15H15N5/c1-12-8-14(9-18-19-10-16-17-11-19)13(2)20(12)15-6-4-3-5-7-15/h3-11H,1-2H3/b18-9+
InChIKeyGKVOEINEAXXUDB-GIJQJNRQSA-N
XLogP2.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.57
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-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine (CID 5349437) is (E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine is Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccc1.
What is the InChIKey of (E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is GKVOEINEAXXUDB-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H15N5/c1-12-8-14(9-18-19-10-16-17-11-19)13(2)20(12)15-6-4-3-5-7-15/h3-11H,1-2H3/b18-9+.
What are the key properties of (E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 265.32 g/mol, XLogP of 2.57, 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-phenylpyrrol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5349437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).