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

C14H20N4O4S2 — CID 2356946

IUPAC3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC
InChIInChI=1S/C14H20N4O4S2/c1-17(2)24(19,20)11-7-5-6-10(8-11)13-15-16-14(23)18(13)9-12(21-3)22-4/h5-8,12H,9H2,1-4H3,(H,16,23)
InChIKeyXRJMUPRFQUGPSV-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.48
Rot. Bonds7

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

3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2356946) has the molecular formula C14H20N4O4S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID2356946
Molecular FormulaC14H20N4O4S2
Molecular Weight372.47 g/mol
Exact Mass372.09
IUPAC Name3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC
InChIInChI=1S/C14H20N4O4S2/c1-17(2)24(19,20)11-7-5-6-10(8-11)13-15-16-14(23)18(13)9-12(21-3)22-4/h5-8,12H,9H2,1-4H3,(H,16,23)
InChIKeyXRJMUPRFQUGPSV-UHFFFAOYSA-N
XLogP1.48
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-Dihydro-4-(2-methylpropyl)-5-(3-(4-morpholinylsulfonyl)phenyl)-3H-1,2,4-triazole-3-thione
CID 2375957
4-ethyl-5-[3-(pyrrolidin-1-ylsulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2120348
3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
CID 2346923
N,N-diethyl-3-[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
CID 2453561
4-(butan-2-yl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 3559618
3-(4-(sec-Butyl)-5-mercapto-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 3863897
N,N-diethyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)benzene-1-sulfonamide
CID 2369686
4-cyclopentyl-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2363246
N,N-Diethyl-3-(4-isobutyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-benzenesulfonamide
CID 2375953
4-benzyl-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2383149
5-[3-(morpholine-4-sulfonyl)phenyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
CID 2412498
N,N-diethyl-3-[4-(1-methoxypropan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
CID 3755385

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2356946) is 3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC.
What is the InChIKey of 3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XRJMUPRFQUGPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S2/c1-17(2)24(19,20)11-7-5-6-10(8-11)13-15-16-14(23)18(13)9-12(21-3)22-4/h5-8,12H,9H2,1-4H3,(H,16,23).
What are the key properties of 3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 372.47 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2356946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).