N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H27N5O3S2 — CID 2596252

IUPACN-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)NC2CC2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C23H27N5O3S2/c1-15-7-5-8-16(2)21(15)28-22(17-9-6-10-19(13-17)33(30,31)27(3)4)25-26-23(28)32-14-20(29)24-18-11-12-18/h5-10,13,18H,11-12,14H2,1-4H3,(H,24,29)
InChIKeyVNACQLPZTNCPHM-UHFFFAOYSA-N
MW485.64 g/mol
LogP3.17
Rot. Bonds8

About N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2596252) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2596252
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC NameN-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)NC2CC2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C23H27N5O3S2/c1-15-7-5-8-16(2)21(15)28-22(17-9-6-10-19(13-17)33(30,31)27(3)4)25-26-23(28)32-14-20(29)24-18-11-12-18/h5-10,13,18H,11-12,14H2,1-4H3,(H,24,29)
InChIKeyVNACQLPZTNCPHM-UHFFFAOYSA-N
XLogP3.17
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2545564
3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 3603034
N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2545499
N-cyclopropyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2595371
2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 2093430
N-cyclohexyl-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3946606
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 5115058
N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35138305
N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1455951
3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2419867
N-cyclopropyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519409
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1103616

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2596252) is N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(C)c1-n1c(SCC(=O)NC2CC2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VNACQLPZTNCPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-15-7-5-8-16(2)21(15)28-22(17-9-6-10-19(13-17)33(30,31)27(3)4)25-26-23(28)32-14-20(29)24-18-11-12-18/h5-10,13,18H,11-12,14H2,1-4H3,(H,24,29).
What are the key properties of N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 485.64 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2596252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).