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

C12H20N4O3S2 — CID 17445230

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C12H20N4O3S2/c1-8(2)11-13-12(15-14-11)20-6-10(17)16(3)9-4-5-21(18,19)7-9/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyIOOSNJGPCNOJCP-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.67
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17445230) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17445230
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C12H20N4O3S2/c1-8(2)11-13-12(15-14-11)20-6-10(17)16(3)9-4-5-21(18,19)7-9/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyIOOSNJGPCNOJCP-UHFFFAOYSA-N
XLogP0.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17445230) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IOOSNJGPCNOJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-8(2)11-13-12(15-14-11)20-6-10(17)16(3)9-4-5-21(18,19)7-9/h8-9H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 332.45 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17445230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).