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

C23H17FN4O2S — CID 110520209

IUPAC[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H17FN4O2S/c24-19-10-8-18(9-11-19)22(29)30-20-12-6-17(7-13-20)15-25-28-21(26-27-23(28)31)14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,27,31)/b25-15-
InChIKeyMRKHDSBUQDXSJR-MYYYXRDXSA-N
MW432.48 g/mol
LogP4.77
Rot. Bonds6

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

[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate (PubChem CID 110520209) has the molecular formula C23H17FN4O2S and a molecular weight of 432.48 g/mol. Its IUPAC name is [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
PubChem CID110520209
Molecular FormulaC23H17FN4O2S
Molecular Weight432.48 g/mol
Exact Mass432.11
IUPAC Name[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H17FN4O2S/c24-19-10-8-18(9-11-19)22(29)30-20-12-6-17(7-13-20)15-25-28-21(26-27-23(28)31)14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,27,31)/b25-15-
InChIKeyMRKHDSBUQDXSJR-MYYYXRDXSA-N
XLogP4.77
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.77
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] benzoate
CID 110520206
[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 112538511
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
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)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8984191
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-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 882466
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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate (CID 110520209) is [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate is O=C(Oc1ccc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The InChIKey is MRKHDSBUQDXSJR-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H17FN4O2S/c24-19-10-8-18(9-11-19)22(29)30-20-12-6-17(7-13-20)15-25-28-21(26-27-23(28)31)14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,27,31)/b25-15-.
What are the key properties of [4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate?
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate has a molecular weight of 432.48 g/mol, XLogP of 4.77, 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] 4-fluorobenzoate is sourced from PubChem (CID 110520209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).