3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

C20H23ClFN5O2S2 — CID 60558976

IUPAC3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)c3ccc(F)c(Cl)c3)n2N)c1
InChIInChI=1S/C20H23ClFN5O2S2/c1-4-26(5-2)31(28,29)16-8-6-7-15(11-16)19-24-25-20(27(19)23)30-13(3)14-9-10-18(22)17(21)12-14/h6-13H,4-5,23H2,1-3H3
InChIKeyUCSDVSHGGQRQMO-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.34
Rot. Bonds8

About 3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 60558976) has the molecular formula C20H23ClFN5O2S2 and a molecular weight of 484.02 g/mol. Its IUPAC name is 3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID60558976
Molecular FormulaC20H23ClFN5O2S2
Molecular Weight484.02 g/mol
Exact Mass483.10
IUPAC Name3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)c3ccc(F)c(Cl)c3)n2N)c1
InChIInChI=1S/C20H23ClFN5O2S2/c1-4-26(5-2)31(28,29)16-8-6-7-15(11-16)19-24-25-20(27(19)23)30-13(3)14-9-10-18(22)17(21)12-14/h6-13H,4-5,23H2,1-3H3
InChIKeyUCSDVSHGGQRQMO-UHFFFAOYSA-N
XLogP4.34
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-amino-5-propylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 24604083
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
3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 33278982
3-[4-amino-5-[3-(dimethylsulfamoyl)propylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 56506971
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2390127
3-[4-amino-5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2390976
3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 4555084
3-[5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 43023213
(2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2413969
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16509512
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 7650150

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 60558976) is 3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)c3ccc(F)c(Cl)c3)n2N)c1.
What is the InChIKey of 3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is UCSDVSHGGQRQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O2S2/c1-4-26(5-2)31(28,29)16-8-6-7-15(11-16)19-24-25-20(27(19)23)30-13(3)14-9-10-18(22)17(21)12-14/h6-13H,4-5,23H2,1-3H3.
What are the key properties of 3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 484.02 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 60558976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).