3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione

C16H14N4S — CID 23775460

IUPAC3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1
InChIInChI=1S/C16H14N4S/c21-16-19-18-15(11-13-7-3-1-4-8-13)20(16)17-12-14-9-5-2-6-10-14/h1-10,12H,11H2,(H,19,21)
InChIKeyMFHDKQQANDQGRA-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.41
Rot. Bonds4

About 3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione

3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione (PubChem CID 23775460) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
PubChem CID23775460
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1
InChIInChI=1S/C16H14N4S/c21-16-19-18-15(11-13-7-3-1-4-8-13)20(16)17-12-14-9-5-2-6-10-14/h1-10,12H,11H2,(H,19,21)
InChIKeyMFHDKQQANDQGRA-UHFFFAOYSA-N
XLogP3.41
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
3-benzyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520264
3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
3-benzyl-4-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873941
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate
CID 110520206
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520072
3-benzyl-4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520217
3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520240
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 110520209
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8984191

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione (CID 23775460) is 3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is MFHDKQQANDQGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c21-16-19-18-15(11-13-7-3-1-4-8-13)20(16)17-12-14-9-5-2-6-10-14/h1-10,12H,11H2,(H,19,21).
What are the key properties of 3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione?
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 294.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23775460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).