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

C16H20N4O3S2 — CID 5139159

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)NC3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C16H20N4O3S2/c1-2-11-3-5-12(6-4-11)15-18-16(20-19-15)24-9-14(21)17-13-7-8-25(22,23)10-13/h3-6,13H,2,7-10H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyCLFMRHYZPPZTNB-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.43
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5139159) 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-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5139159
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)NC3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C16H20N4O3S2/c1-2-11-3-5-12(6-4-11)15-18-16(20-19-15)24-9-14(21)17-13-7-8-25(22,23)10-13/h3-6,13H,2,7-10H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyCLFMRHYZPPZTNB-UHFFFAOYSA-N
XLogP1.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5139159) is N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-c2nc(SCC(=O)NC3CCS(=O)(=O)C3)n[nH]2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CLFMRHYZPPZTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-2-11-3-5-12(6-4-11)15-18-16(20-19-15)24-9-14(21)17-13-7-8-25(22,23)10-13/h3-6,13H,2,7-10H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 380.50 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5139159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).