(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

C15H14ClN5 — CID 5349387

IUPAC(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN5/c1-11-7-13(8-19-20-9-17-18-10-20)12(2)21(11)15-5-3-14(16)4-6-15/h3-10H,1-2H3/b19-8+
InChIKeyYWEWTZSURKJYGT-UFWORHAWSA-N
MW299.77 g/mol
LogP3.22
Rot. Bonds3

About (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5349387) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5349387
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC Name(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN5/c1-11-7-13(8-19-20-9-17-18-10-20)12(2)21(11)15-5-3-14(16)4-6-15/h3-10H,1-2H3/b19-8+
InChIKeyYWEWTZSURKJYGT-UFWORHAWSA-N
XLogP3.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.22
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-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5349387) is (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is YWEWTZSURKJYGT-UFWORHAWSA-N. The full InChI is InChI=1S/C15H14ClN5/c1-11-7-13(8-19-20-9-17-18-10-20)12(2)21(11)15-5-3-14(16)4-6-15/h3-10H,1-2H3/b19-8+.
What are the key properties of (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 299.77 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5349387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).