4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide

C11H11N7O2S2 — CID 155513169

IUPAC4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide
SMILESCc1c(-c2nc(=S)[nH][nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H11N7O2S2/c1-6-9(10-13-11(21)16-15-10)14-17-18(6)7-2-4-8(5-3-7)22(12,19)20/h2-5H,1H3,(H2,12,19,20)(H2,13,15,16,21)
InChIKeyKSQJIDABRGZHPW-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.67
Rot. Bonds3

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

4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide (PubChem CID 155513169) has the molecular formula C11H11N7O2S2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide
PubChem CID155513169
Molecular FormulaC11H11N7O2S2
Molecular Weight337.39 g/mol
Exact Mass337.04
IUPAC Name4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide
SMILESCc1c(-c2nc(=S)[nH][nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H11N7O2S2/c1-6-9(10-13-11(21)16-15-10)14-17-18(6)7-2-4-8(5-3-7)22(12,19)20/h2-5H,1H3,(H2,12,19,20)(H2,13,15,16,21)
InChIKeyKSQJIDABRGZHPW-UHFFFAOYSA-N
XLogP0.67
TPSA135.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-Phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide
CID 155530326
[(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]thiourea
CID 162671556
[(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]urea
CID 162672405
4-(4-Amino-3,5-dimethylpyrazol-1-yl)benzenesulfonamide
CID 61176027
4-(4-Cyano-5-methyltriazol-1-yl)benzenesulfonamide
CID 82198322
4-(4-Cyano-5-ethyltriazol-1-yl)benzenesulfonamide
CID 82198325
4-(4-Cyano-5-propyltriazol-1-yl)benzenesulfonamide
CID 82198328
4-[4-(Aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide
CID 82198343
4-[4-(Aminomethyl)-5-ethyltriazol-1-yl]benzenesulfonamide
CID 82198344
4-[4-(Aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide
CID 82198345
4-[4-(Aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide
CID 94938441

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide (CID 155513169) is 4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide is Cc1c(-c2nc(=S)[nH][nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide?
The InChIKey is KSQJIDABRGZHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O2S2/c1-6-9(10-13-11(21)16-15-10)14-17-18(6)7-2-4-8(5-3-7)22(12,19)20/h2-5H,1H3,(H2,12,19,20)(H2,13,15,16,21).
What are the key properties of 4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide?
4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide has a molecular weight of 337.39 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 155513169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).