N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C13H20N4O3S2 — CID 7703875

IUPACN-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1nnc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C13H20N4O3S2/c1-9-14-15-13(16(9)2)21-7-12(18)17(10-3-4-10)11-5-6-22(19,20)8-11/h10-11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeySJULWGBTSJIUKC-LLVKDONJSA-N
MW344.46 g/mol
LogP0.39
Rot. Bonds5

About N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7703875) has the molecular formula C13H20N4O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7703875
Molecular FormulaC13H20N4O3S2
Molecular Weight344.46 g/mol
Exact Mass344.10
IUPAC NameN-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1nnc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C13H20N4O3S2/c1-9-14-15-13(16(9)2)21-7-12(18)17(10-3-4-10)11-5-6-22(19,20)8-11/h10-11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeySJULWGBTSJIUKC-LLVKDONJSA-N
XLogP0.39
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2999785
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3620700
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 25161715
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16286234
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4794869
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-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4826907
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533108
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6600136
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845475
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845476
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845482

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 7703875) is N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is Cc1nnc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)n1C.
What is the InChIKey of N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is SJULWGBTSJIUKC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N4O3S2/c1-9-14-15-13(16(9)2)21-7-12(18)17(10-3-4-10)11-5-6-22(19,20)8-11/h10-11H,3-8H2,1-2H3/t11-/m1/s1.
What are the key properties of N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 344.46 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7703875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).