N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C18H23N5O2S3 — CID 112785137

IUPACN,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3csc(C)n3)n2C)c1
InChIInChI=1S/C18H23N5O2S3/c1-5-23(6-2)28(24,25)16-9-7-8-14(10-16)17-20-21-18(22(17)4)27-12-15-11-26-13(3)19-15/h7-11H,5-6,12H2,1-4H3
InChIKeyJLEDUKYJRQKOPV-UHFFFAOYSA-N
MW437.62 g/mol
LogP3.57
Rot. Bonds8

About N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide

N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 112785137) has the molecular formula C18H23N5O2S3 and a molecular weight of 437.62 g/mol. Its IUPAC name is N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID112785137
Molecular FormulaC18H23N5O2S3
Molecular Weight437.62 g/mol
Exact Mass437.10
IUPAC NameN,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3csc(C)n3)n2C)c1
InChIInChI=1S/C18H23N5O2S3/c1-5-23(6-2)28(24,25)16-9-7-8-14(10-16)17-20-21-18(22(17)4)27-12-15-11-26-13(3)19-15/h7-11H,5-6,12H2,1-4H3
InChIKeyJLEDUKYJRQKOPV-UHFFFAOYSA-N
XLogP3.57
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.62
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 2519051
N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
CID 17457182
N,N-diethyl-3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2082373
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2087326
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78763324
3-(4-amino-5-propylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 24604083
4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
CID 135358053
3-[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 24570485
3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2547196
N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 60529429
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2080842
3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2590665

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 112785137) is N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3csc(C)n3)n2C)c1.
What is the InChIKey of N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is JLEDUKYJRQKOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S3/c1-5-23(6-2)28(24,25)16-9-7-8-14(10-16)17-20-21-18(22(17)4)27-12-15-11-26-13(3)19-15/h7-11H,5-6,12H2,1-4H3.
What are the key properties of N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 437.62 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 112785137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).