3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one

C17H16N4O — CID 5468848

IUPAC3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(/C=N\n2c(Cc3ccccc3)n[nH]c2=O)cc1
InChIInChI=1S/C17H16N4O/c1-13-7-9-15(10-8-13)12-18-21-16(19-20-17(21)22)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,22)/b18-12-
InChIKeyXUMDXPONOCRKLE-PDGQHHTCSA-N
MW292.34 g/mol
LogP2.35
Rot. Bonds4

About 3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one

3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (PubChem CID 5468848) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
PubChem CID5468848
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(/C=N\n2c(Cc3ccccc3)n[nH]c2=O)cc1
InChIInChI=1S/C17H16N4O/c1-13-7-9-15(10-8-13)12-18-21-16(19-20-17(21)22)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,22)/b18-12-
InChIKeyXUMDXPONOCRKLE-PDGQHHTCSA-N
XLogP2.35
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one
CID 5468811
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 74407094
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate
CID 110520206
3-benzyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520264
4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one
CID 14874901
6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10784178
4-[(Z)-(4-chlorophenyl)methylideneamino]-6-methyl-2H-1,2,4-triazine-3,5-dione
CID 6026682
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 110520209
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (CID 5468848) is 3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is Cc1ccc(/C=N\n2c(Cc3ccccc3)n[nH]c2=O)cc1.
What is the InChIKey of 3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The InChIKey is XUMDXPONOCRKLE-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H16N4O/c1-13-7-9-15(10-8-13)12-18-21-16(19-20-17(21)22)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,22)/b18-12-.
What are the key properties of 3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one has a molecular weight of 292.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 5468848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).