3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C17H18N4O3S2 — CID 2346385

IUPAC3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cccc(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)n[nH]c2=S)c1
InChIInChI=1S/C17H18N4O3S2/c1-20(2)26(22,23)15-9-4-6-12(10-15)16-18-19-17(25)21(16)13-7-5-8-14(11-13)24-3/h4-11H,1-3H3,(H,19,25)
InChIKeyWWBQTFCERBXKGU-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.86
Rot. Bonds5

About 3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2346385) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID2346385
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cccc(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)n[nH]c2=S)c1
InChIInChI=1S/C17H18N4O3S2/c1-20(2)26(22,23)15-9-4-6-12(10-15)16-18-19-17(25)21(16)13-7-5-8-14(11-13)24-3/h4-11H,1-3H3,(H,19,25)
InChIKeyWWBQTFCERBXKGU-UHFFFAOYSA-N
XLogP2.86
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2346385) is 3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is COc1cccc(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)n[nH]c2=S)c1.
What is the InChIKey of 3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WWBQTFCERBXKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-20(2)26(22,23)15-9-4-6-12(10-15)16-18-19-17(25)21(16)13-7-5-8-14(11-13)24-3/h4-11H,1-3H3,(H,19,25).
What are the key properties of 3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 390.49 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2346385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).