(2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile

C18H14N4O — CID 51096526

IUPAC(2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile
SMILESCn1c(/C(C#N)=C\C=C\c2ccco2)nnc1-c1ccccc1
InChIInChI=1S/C18H14N4O/c1-22-17(14-7-3-2-4-8-14)20-21-18(22)15(13-19)9-5-10-16-11-6-12-23-16/h2-12H,1H3/b10-5+,15-9-
InChIKeyDOEFRBWDDQRNES-QTJUQDGQSA-N
MW302.34 g/mol
LogP3.70
Rot. Bonds4

About (2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile

(2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile (PubChem CID 51096526) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is (2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile
PubChem CID51096526
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name(2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile
SMILESCn1c(/C(C#N)=C\C=C\c2ccco2)nnc1-c1ccccc1
InChIInChI=1S/C18H14N4O/c1-22-17(14-7-3-2-4-8-14)20-21-18(22)15(13-19)9-5-10-16-11-6-12-23-16/h2-12H,1H3/b10-5+,15-9-
InChIKeyDOEFRBWDDQRNES-QTJUQDGQSA-N
XLogP3.70
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienenitrile
CID 2212670
4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile
CID 95041767
2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
CID 47498579
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 60583420
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 47073004
(2Z,4E)-2-cyano-5-(furan-2-yl)-N-(1-phenylethyl)penta-2,4-dienamide
CID 6154562
2-cyano-5-(furan-2-yl)-N-(4-methylphenyl)penta-2,4-dienamide
CID 3527277
5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile
CID 1299452
(2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile
CID 1299454
(2Z,4E)-2-cyano-5-(furan-2-yl)-N-propan-2-ylpenta-2,4-dienamide
CID 6373548
N-[(Z)-[(Z)-3-(furan-2-yl)prop-2-enylidene]amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866870
2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid
CID 134122368

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile (CID 51096526) is (2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile is Cn1c(/C(C#N)=C\C=C\c2ccco2)nnc1-c1ccccc1.
What is the InChIKey of (2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile?
The InChIKey is DOEFRBWDDQRNES-QTJUQDGQSA-N. The full InChI is InChI=1S/C18H14N4O/c1-22-17(14-7-3-2-4-8-14)20-21-18(22)15(13-19)9-5-10-16-11-6-12-23-16/h2-12H,1H3/b10-5+,15-9-.
What are the key properties of (2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile?
(2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile has a molecular weight of 302.34 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile is sourced from PubChem (CID 51096526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).