N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C11H18N4O3S2 — CID 9379457

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCn1cnnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N4O3S2/c1-3-15-8-12-13-11(15)19-6-10(16)14(2)9-4-5-20(17,18)7-9/h8-9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyWVXPZLBCDHSREG-SECBINFHSA-N
MW318.42 g/mol
LogP0.04
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 9379457) has the molecular formula C11H18N4O3S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID9379457
Molecular FormulaC11H18N4O3S2
Molecular Weight318.42 g/mol
Exact Mass318.08
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCn1cnnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N4O3S2/c1-3-15-8-12-13-11(15)19-6-10(16)14(2)9-4-5-20(17,18)7-9/h8-9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyWVXPZLBCDHSREG-SECBINFHSA-N
XLogP0.04
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16306227
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 16318090
N-(1,1-dioxothiolan-3-yl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide
CID 4839537
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16308489
N-(1,1-dioxothiolan-3-yl)-2-(1-ethyltetrazol-5-yl)sulfanyl-N-methylacetamide
CID 16309119
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16311027
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4834658
N-(1,1-Dioxidotetrahydrothiophen-3-yl)-N-ethyl-2-((1-methyl-1H-tetrazol-5-yl)thio)acetamide
CID 16317486
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 16273137
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
N-(1,1-dioxothiolan-3-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 16268673
3-butylsulfonyl-N-propan-2-yl-N-propyl-1,2,4-triazole-1-carboxamide
CID 20354900

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 9379457) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CCn1cnnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is WVXPZLBCDHSREG-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N4O3S2/c1-3-15-8-12-13-11(15)19-6-10(16)14(2)9-4-5-20(17,18)7-9/h8-9H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 318.42 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 9379457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).