3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide

C16H24N4O2S2 — CID 3863897

IUPAC3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
SMILESCCC(C)n1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)n[nH]c1=S
InChIInChI=1S/C16H24N4O2S2/c1-5-12(4)20-15(17-18-16(20)23)13-9-8-10-14(11-13)24(21,22)19(6-2)7-3/h8-12H,5-7H2,1-4H3,(H,18,23)
InChIKeyPIRFPQNMHVFINS-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.61
Rot. Bonds7

About 3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide

3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide (PubChem CID 3863897) has the molecular formula C16H24N4O2S2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
PubChem CID3863897
Molecular FormulaC16H24N4O2S2
Molecular Weight368.53 g/mol
Exact Mass368.13
IUPAC Name3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
SMILESCCC(C)n1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)n[nH]c1=S
InChIInChI=1S/C16H24N4O2S2/c1-5-12(4)20-15(17-18-16(20)23)13-9-8-10-14(11-13)24(21,22)19(6-2)7-3/h8-12H,5-7H2,1-4H3,(H,18,23)
InChIKeyPIRFPQNMHVFINS-UHFFFAOYSA-N
XLogP3.61
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
N,N-diethyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)benzene-1-sulfonamide
CID 2369686
3-[4-(2,2-dimethoxyethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CID 2356946
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-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide (CID 3863897) is 3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide is CCC(C)n1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)n[nH]c1=S.
What is the InChIKey of 3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The InChIKey is PIRFPQNMHVFINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S2/c1-5-12(4)20-15(17-18-16(20)23)13-9-8-10-14(11-13)24(21,22)19(6-2)7-3/h8-12H,5-7H2,1-4H3,(H,18,23).
What are the key properties of 3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide has a molecular weight of 368.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 3863897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).