3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C22H18N4O3S2 — CID 42644217

IUPAC3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=N/n1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)n[nH]c1=S
InChIInChI=1S/C22H18N4O3S2/c1-29-20-10-6-5-7-17(20)15-23-26-21(24-25-22(26)30)16-11-13-19(14-12-16)31(27,28)18-8-3-2-4-9-18/h2-15H,1H3,(H,25,30)/b23-15+
InChIKeyVNWOXXPQEVSBIP-HZHRSRAPSA-N
MW450.55 g/mol
LogP4.33
Rot. Bonds6

About 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 42644217) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID42644217
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC Name3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=N/n1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)n[nH]c1=S
InChIInChI=1S/C22H18N4O3S2/c1-29-20-10-6-5-7-17(20)15-23-26-21(24-25-22(26)30)16-11-13-19(14-12-16)31(27,28)18-8-3-2-4-9-18/h2-15H,1H3,(H,25,30)/b23-15+
InChIKeyVNWOXXPQEVSBIP-HZHRSRAPSA-N
XLogP4.33
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 42644217) is 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccccc1/C=N/n1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)n[nH]c1=S.
What is the InChIKey of 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VNWOXXPQEVSBIP-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c1-29-20-10-6-5-7-17(20)15-23-26-21(24-25-22(26)30)16-11-13-19(14-12-16)31(27,28)18-8-3-2-4-9-18/h2-15H,1H3,(H,25,30)/b23-15+.
What are the key properties of 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 450.55 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 42644217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).