4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one

C14H18N4O — CID 5468811

IUPAC4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)CCc1n[nH]c(=O)n1/N=C/c1ccccc1
InChIInChI=1S/C14H18N4O/c1-11(2)8-9-13-16-17-14(19)18(13)15-10-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,19)/b15-10+
InChIKeyWBFPWFFAZYWBPJ-XNTDXEJSSA-N
MW258.32 g/mol
LogP2.04
Rot. Bonds5

About 4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one

4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one (PubChem CID 5468811) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one
PubChem CID5468811
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)CCc1n[nH]c(=O)n1/N=C/c1ccccc1
InChIInChI=1S/C14H18N4O/c1-11(2)8-9-13-16-17-14(19)18(13)15-10-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,19)/b15-10+
InChIKeyWBFPWFFAZYWBPJ-XNTDXEJSSA-N
XLogP2.04
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.04
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

3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 5468848
4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one
CID 14874901
3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 74407094
1-(benzylideneamino)-6-methylpyrimidine-2,4-dione
CID 131877466
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one
CID 138374108
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520072
3-ethyl-4-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9316392
4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one
CID 3861874
4-[(Z)-(4-chlorophenyl)methylideneamino]-6-methyl-2H-1,2,4-triazine-3,5-dione
CID 6026682
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519743

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one (CID 5468811) is 4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one is CC(C)CCc1n[nH]c(=O)n1/N=C/c1ccccc1.
What is the InChIKey of 4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WBFPWFFAZYWBPJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H18N4O/c1-11(2)8-9-13-16-17-14(19)18(13)15-10-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,19)/b15-10+.
What are the key properties of 4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one?
4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one has a molecular weight of 258.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 5468811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).