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

C14H12N4O — CID 6858454

IUPAC(E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1
InChIInChI=1S/C14H12N4O/c1-11-2-4-12(5-3-11)14-7-6-13(19-14)8-17-18-9-15-16-10-18/h2-10H,1H3/b17-8+
InChIKeyWGHYNHCEKMDGHV-CAOOACKPSA-N
MW252.28 g/mol
LogP2.73
Rot. Bonds3

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

(E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858454) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is (E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858454
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name(E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1
InChIInChI=1S/C14H12N4O/c1-11-2-4-12(5-3-11)14-7-6-13(19-14)8-17-18-9-15-16-10-18/h2-10H,1H3/b17-8+
InChIKeyWGHYNHCEKMDGHV-CAOOACKPSA-N
XLogP2.73
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[5-(4-fluorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5395923
(Z)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6113221
methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 3784898
(E)-1-(5-methylfuran-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858623
prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 23904704
(Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6058525
3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 5339251
(E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5349484
4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 6859406
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
(Z)-1-(5-morpholin-4-ylfuran-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381413
(Z)-1-(4-phenylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5425371

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6858454) is (E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1.
What is the InChIKey of (E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is WGHYNHCEKMDGHV-CAOOACKPSA-N. The full InChI is InChI=1S/C14H12N4O/c1-11-2-4-12(5-3-11)14-7-6-13(19-14)8-17-18-9-15-16-10-18/h2-10H,1H3/b17-8+.
What are the key properties of (E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 252.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).