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

C14H12ClN5 — CID 6858884

IUPAC(E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(-n2cccc2/C=N/n2cnnc2)cc1Cl
InChIInChI=1S/C14H12ClN5/c1-11-4-5-12(7-14(11)15)20-6-2-3-13(20)8-18-19-9-16-17-10-19/h2-10H,1H3/b18-8+
InChIKeyZHMMEPDYGPMYLJ-QGMBQPNBSA-N
MW285.74 g/mol
LogP2.91
Rot. Bonds3

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

(E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858884) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is (E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858884
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name(E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(-n2cccc2/C=N/n2cnnc2)cc1Cl
InChIInChI=1S/C14H12ClN5/c1-11-4-5-12(7-14(11)15)20-6-2-3-13(20)8-18-19-9-16-17-10-19/h2-10H,1H3/b18-8+
InChIKeyZHMMEPDYGPMYLJ-QGMBQPNBSA-N
XLogP2.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 52.91
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)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6858884) is (E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1ccc(-n2cccc2/C=N/n2cnnc2)cc1Cl.
What is the InChIKey of (E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is ZHMMEPDYGPMYLJ-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H12ClN5/c1-11-4-5-12(7-14(11)15)20-6-2-3-13(20)8-18-19-9-16-17-10-19/h2-10H,1H3/b18-8+.
What are the key properties of (E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 285.74 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).