4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide

C16H22N4O2S2 — CID 142901404

IUPAC4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESC/C=C(\CC)c1nc(SC(C)C)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H22N4O2S2/c1-5-12(6-2)15-18-16(23-11(3)4)19-20(15)13-7-9-14(10-8-13)24(17,21)22/h5,7-11H,6H2,1-4H3,(H2,17,21,22)/b12-5+
InChIKeyRDZLOKXWEMBAIB-LFYBBSHMSA-N
MW366.51 g/mol
LogP3.23
Rot. Bonds6

About 4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide

4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 142901404) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID142901404
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESC/C=C(\CC)c1nc(SC(C)C)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H22N4O2S2/c1-5-12(6-2)15-18-16(23-11(3)4)19-20(15)13-7-9-14(10-8-13)24(17,21)22/h5,7-11H,6H2,1-4H3,(H2,17,21,22)/b12-5+
InChIKeyRDZLOKXWEMBAIB-LFYBBSHMSA-N
XLogP3.23
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-phenyl-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl)benzenesulfonamide
CID 10362067
4-(5-methyl-4-propanoyltriazol-1-yl)benzenesulfonamide
CID 171353418
4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 10150060
4-[5-(4-bromophenyl)-3-methyl-1,2,4-triazol-1-yl]benzenesulfonamide
CID 10150664
4-(3-but-1-en-2-yl-5-oxo-1H-1,2,4-triazol-2-yl)benzenesulfonamide
CID 142901411
4-[1-(4-methoxyphenyl)-3-propanoylpyrazol-5-yl]benzenesulfonamide
CID 162670996
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112627958
2-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
CID 69435721
4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide
CID 82198350
N-methyl-N-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanamide
CID 67663106
4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide
CID 134303293
4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide
CID 82198338

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide (CID 142901404) is 4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide is C/C=C(\CC)c1nc(SC(C)C)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is RDZLOKXWEMBAIB-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-5-12(6-2)15-18-16(23-11(3)4)19-20(15)13-7-9-14(10-8-13)24(17,21)22/h5,7-11H,6H2,1-4H3,(H2,17,21,22)/b12-5+.
What are the key properties of 4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 366.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 142901404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).