5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide

C21H22N4O — CID 86952801

IUPAC5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide
SMILESC/C=C/CCNC(=O)c1nnn(-c2ccc(-c3ccccc3)cc2)c1C
InChIInChI=1S/C21H22N4O/c1-3-4-8-15-22-21(26)20-16(2)25(24-23-20)19-13-11-18(12-14-19)17-9-6-5-7-10-17/h3-7,9-14H,8,15H2,1-2H3,(H,22,26)/b4-3+
InChIKeySQKWXZGVARNJGJ-ONEGZZNKSA-N
MW346.43 g/mol
LogP3.94
Rot. Bonds6

About 5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide

5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide (PubChem CID 86952801) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide
PubChem CID86952801
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide
SMILESC/C=C/CCNC(=O)c1nnn(-c2ccc(-c3ccccc3)cc2)c1C
InChIInChI=1S/C21H22N4O/c1-3-4-8-15-22-21(26)20-16(2)25(24-23-20)19-13-11-18(12-14-19)17-9-6-5-7-10-17/h3-7,9-14H,8,15H2,1-2H3,(H,22,26)/b4-3+
InChIKeySQKWXZGVARNJGJ-ONEGZZNKSA-N
XLogP3.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid
CID 119227588
5-methyl-1-(4-phenylphenyl)-N-piperidin-4-yltriazole-4-carboxamide
CID 119388737
5-methyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-1-(4-phenylphenyl)triazole-4-carboxamide
CID 86901245
N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride
CID 119607707
N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide
CID 119603536
N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 78856391
N-[2-(3-chlorophenyl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55874855
1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide
CID 86928675
(E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid
CID 120693785
1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide
CID 55888670
N-(5-acetamido-2-fluorophenyl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide
CID 86901240
N-[(4-methoxy-3-sulfamoylphenyl)methyl]-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide
CID 166330918

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide (CID 86952801) is 5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide is C/C=C/CCNC(=O)c1nnn(-c2ccc(-c3ccccc3)cc2)c1C.
What is the InChIKey of 5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide?
The InChIKey is SQKWXZGVARNJGJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-4-8-15-22-21(26)20-16(2)25(24-23-20)19-13-11-18(12-14-19)17-9-6-5-7-10-17/h3-7,9-14H,8,15H2,1-2H3,(H,22,26)/b4-3+.
What are the key properties of 5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide?
5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(E)-pent-3-enyl]-1-(4-phenylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 86952801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).