2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

C22H23ClN4O3S2 — CID 42983882

IUPAC2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC3(C)CCS(=O)(=O)C3)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClN4O3S2/c1-15-3-9-18(10-4-15)27-20(16-5-7-17(23)8-6-16)25-26-21(27)31-13-19(28)24-22(2)11-12-32(29,30)14-22/h3-10H,11-14H2,1-2H3,(H,24,28)
InChIKeyAAKDZSQSIVJVTC-UHFFFAOYSA-N
MW491.04 g/mol
LogP3.68
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 42983882) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID42983882
Molecular FormulaC22H23ClN4O3S2
Molecular Weight491.04 g/mol
Exact Mass490.09
IUPAC Name2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC3(C)CCS(=O)(=O)C3)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClN4O3S2/c1-15-3-9-18(10-4-15)27-20(16-5-7-17(23)8-6-16)25-26-21(27)31-13-19(28)24-22(2)11-12-32(29,30)14-22/h3-10H,11-14H2,1-2H3,(H,24,28)
InChIKeyAAKDZSQSIVJVTC-UHFFFAOYSA-N
XLogP3.68
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16538734
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7870003
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046564
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4592301
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3899141
4-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2041329
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534024
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 16541072
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601341
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42983890
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3721436
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 9373371

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 42983882) is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is Cc1ccc(-n2c(SCC(=O)NC3(C)CCS(=O)(=O)C3)nnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is AAKDZSQSIVJVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-15-3-9-18(10-4-15)27-20(16-5-7-17(23)8-6-16)25-26-21(27)31-13-19(28)24-22(2)11-12-32(29,30)14-22/h3-10H,11-14H2,1-2H3,(H,24,28).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 491.04 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 42983882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).