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

C17H22N4O3S2 — CID 17463959

IUPAC2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(C3CCS(=O)(=O)C3)n2C)cc1
InChIInChI=1S/C17H22N4O3S2/c1-12-3-5-13(6-4-12)9-18-15(22)10-25-17-20-19-16(21(17)2)14-7-8-26(23,24)11-14/h3-6,14H,7-11H2,1-2H3,(H,18,22)
InChIKeyLXDQJNGKVQDXAN-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.43
Rot. Bonds6

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

2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 17463959) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID17463959
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(C3CCS(=O)(=O)C3)n2C)cc1
InChIInChI=1S/C17H22N4O3S2/c1-12-3-5-13(6-4-12)9-18-15(22)10-25-17-20-19-16(21(17)2)14-7-8-26(23,24)11-14/h3-6,14H,7-11H2,1-2H3,(H,18,22)
InChIKeyLXDQJNGKVQDXAN-UHFFFAOYSA-N
XLogP1.43
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389728
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389724
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 9389633
N-[(4-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5181942
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 46659929
5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 42954105
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46659735
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 46407024
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 16575899
1-(3,4-dimethylphenyl)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41048448
3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 17469740
4-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 46675791

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 17463959) is 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2nnc(C3CCS(=O)(=O)C3)n2C)cc1.
What is the InChIKey of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is LXDQJNGKVQDXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-12-3-5-13(6-4-12)9-18-15(22)10-25-17-20-19-16(21(17)2)14-7-8-26(23,24)11-14/h3-6,14H,7-11H2,1-2H3,(H,18,22).
What are the key properties of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 17463959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).