[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate

C23H18N4O2S — CID 110520206

IUPAC[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate
SMILESO=C(Oc1ccc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1)c1ccccc1
InChIInChI=1S/C23H18N4O2S/c28-22(19-9-5-2-6-10-19)29-20-13-11-18(12-14-20)16-24-27-21(25-26-23(27)30)15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,30)/b24-16-
InChIKeyNWEHOHYANZOXRF-JLPGSUDCSA-N
MW414.49 g/mol
LogP4.63
Rot. Bonds6

About [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate

[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate (PubChem CID 110520206) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate
PubChem CID110520206
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate
SMILESO=C(Oc1ccc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1)c1ccccc1
InChIInChI=1S/C23H18N4O2S/c28-22(19-9-5-2-6-10-19)29-20-13-11-18(12-14-20)16-24-27-21(25-26-23(27)30)15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,30)/b24-16-
InChIKeyNWEHOHYANZOXRF-JLPGSUDCSA-N
XLogP4.63
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] benzoate
CID 110521018
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 110520209
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 112538511
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)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9045118
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
3-benzyl-4-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873941
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10784178
[4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate
CID 110519901

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate?
The IUPAC name of [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate (CID 110520206) is [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate.
What is the SMILES notation for [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate?
The canonical SMILES for [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate is O=C(Oc1ccc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1)c1ccccc1.
What is the InChIKey of [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate?
The InChIKey is NWEHOHYANZOXRF-JLPGSUDCSA-N. The full InChI is InChI=1S/C23H18N4O2S/c28-22(19-9-5-2-6-10-19)29-20-13-11-18(12-14-20)16-24-27-21(25-26-23(27)30)15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,30)/b24-16-.
What are the key properties of [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate?
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate has a molecular weight of 414.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate is sourced from PubChem (CID 110520206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).