(2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide

C22H19N5O — CID 9353205

IUPAC(2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/C=C/c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C22H19N5O/c1-17-10-12-20(13-11-17)24-22(28)19(14-23)8-5-9-21-16-27(26-25-21)15-18-6-3-2-4-7-18/h2-13,16H,15H2,1H3,(H,24,28)/b9-5+,19-8+
InChIKeyBLUFDRWPRGFUOE-SVAOYLBTSA-N
MW369.43 g/mol
LogP3.74
Rot. Bonds6

About (2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide

(2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide (PubChem CID 9353205) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is (2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide
PubChem CID9353205
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name(2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/C=C/c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C22H19N5O/c1-17-10-12-20(13-11-17)24-22(28)19(14-23)8-5-9-21-16-27(26-25-21)15-18-6-3-2-4-7-18/h2-13,16H,15H2,1H3,(H,24,28)/b9-5+,19-8+
InChIKeyBLUFDRWPRGFUOE-SVAOYLBTSA-N
XLogP3.74
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817290
(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal
CID 25323162
2-cyano-5-(furan-2-yl)-N-(4-methylphenyl)penta-2,4-dienamide
CID 3527277
(E)-3-(1-benzyltriazol-4-yl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-methylfuran-3-carboxamide
CID 9231287
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731
(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 9070523
3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1493469
(E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 24503428

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide (CID 9353205) is (2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide is Cc1ccc(NC(=O)/C(C#N)=C/C=C/c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of (2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide?
The InChIKey is BLUFDRWPRGFUOE-SVAOYLBTSA-N. The full InChI is InChI=1S/C22H19N5O/c1-17-10-12-20(13-11-17)24-22(28)19(14-23)8-5-9-21-16-27(26-25-21)15-18-6-3-2-4-7-18/h2-13,16H,15H2,1H3,(H,24,28)/b9-5+,19-8+.
What are the key properties of (2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide?
(2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide has a molecular weight of 369.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1-benzyltriazol-4-yl)-2-cyano-N-(4-methylphenyl)penta-2,4-dienamide is sourced from PubChem (CID 9353205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).