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

C15H14N4O3S2 — CID 1213792

IUPAC4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C15H14N4O3S2/c1-22-12-6-2-10(3-7-12)14-17-18-15(23)19(14)11-4-8-13(9-5-11)24(16,20)21/h2-9H,1H3,(H,18,23)(H2,16,20,21)
InChIKeyJQLSHAWXMXDQLE-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.25
Rot. Bonds4

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

4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide (PubChem CID 1213792) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
PubChem CID1213792
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC Name4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C15H14N4O3S2/c1-22-12-6-2-10(3-7-12)14-17-18-15(23)19(14)11-4-8-13(9-5-11)24(16,20)21/h2-9H,1H3,(H,18,23)(H2,16,20,21)
InChIKeyJQLSHAWXMXDQLE-UHFFFAOYSA-N
XLogP2.25
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
4-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 779369
3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol
CID 660816
5-(4-Methoxy-phenyl)-4-phenyl-4h-[1,2,4]triazole-3-thiol
CID 764320
N-{4-[5-Mercapto-4-(2-methoxy-phenyl)-4H-[1,2,4]triazol-3-yl]-phenyl}-methanesulfonamide
CID 1173981
3-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CID 2346403
3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzene-1-sulfonamide
CID 2392326
4-[5-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-3-yl]benzenesulfonamide
CID 90655324
4-[[7-(4-methoxyphenyl)-5-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 137638470
5-(4-Methoxy-phenyl)-4-o-tolyl-4H-[1,2,4]triazole-3-thiol
CID 764344
5-(4-Ethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 740361
3-[4-(3-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CID 2346385

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide (CID 1213792) is 4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide is COc1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The InChIKey is JQLSHAWXMXDQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-22-12-6-2-10(3-7-12)14-17-18-15(23)19(14)11-4-8-13(9-5-11)24(16,20)21/h2-9H,1H3,(H,18,23)(H2,16,20,21).
What are the key properties of 4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide has a molecular weight of 362.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 1213792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).