3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C21H26N4O4S2 — CID 2617585

IUPAC3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C21H26N4O4S2/c1-6-12-30-21-23-22-20(15-8-7-9-17(13-15)31(26,27)24(2)3)25(21)18-14-16(28-4)10-11-19(18)29-5/h7-11,13-14H,6,12H2,1-5H3
InChIKeyUKFPNKWORNZRJI-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.70
Rot. Bonds9

About 3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2617585) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID2617585
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C21H26N4O4S2/c1-6-12-30-21-23-22-20(15-8-7-9-17(13-15)31(26,27)24(2)3)25(21)18-14-16(28-4)10-11-19(18)29-5/h7-11,13-14H,6,12H2,1-5H3
InChIKeyUKFPNKWORNZRJI-UHFFFAOYSA-N
XLogP3.70
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2,5-dimethoxyphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42970569
3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 18285965
3-(4-amino-5-propylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 24604083
3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2375827
3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 55314433
N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2545499
2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2545564
1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole
CID 71694947
3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 56522225
N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2596252
3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 55314504
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3588647

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2617585) is 3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is CCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC.
What is the InChIKey of 3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UKFPNKWORNZRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-6-12-30-21-23-22-20(15-8-7-9-17(13-15)31(26,27)24(2)3)25(21)18-14-16(28-4)10-11-19(18)29-5/h7-11,13-14H,6,12H2,1-5H3.
What are the key properties of 3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 462.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2617585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).