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

C16H20N4O3S2 — CID 4788414

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C16H20N4O3S2/c1-11-5-3-4-6-13(11)15-18-19-16(20(15)2)24-9-14(21)17-12-7-8-25(22,23)10-12/h3-6,12H,7-10H2,1-2H3,(H,17,21)
InChIKeyZOXHNPULCXYDSQ-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.19
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4788414) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4788414
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C16H20N4O3S2/c1-11-5-3-4-6-13(11)15-18-19-16(20(15)2)24-9-14(21)17-12-7-8-25(22,23)10-12/h3-6,12H,7-10H2,1-2H3,(H,17,21)
InChIKeyZOXHNPULCXYDSQ-UHFFFAOYSA-N
XLogP1.19
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4788414) is N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1C.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZOXHNPULCXYDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-11-5-3-4-6-13(11)15-18-19-16(20(15)2)24-9-14(21)17-12-7-8-25(22,23)10-12/h3-6,12H,7-10H2,1-2H3,(H,17,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 380.50 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4788414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).