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

C12H17ClN4O3S2 — CID 9377752

IUPACN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)n1C1CC1
InChIInChI=1S/C12H17ClN4O3S2/c1-7-15-16-12(17(7)8-2-3-8)21-4-11(18)14-10-6-22(19,20)5-9(10)13/h8-10H,2-6H2,1H3,(H,14,18)/t9-,10+/m0/s1
InChIKeyWMMMFKHKLNNPFI-VHSXEESVSA-N
MW364.88 g/mol
LogP0.53
Rot. Bonds5

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

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9377752) has the molecular formula C12H17ClN4O3S2 and a molecular weight of 364.88 g/mol. Its IUPAC name is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9377752
Molecular FormulaC12H17ClN4O3S2
Molecular Weight364.88 g/mol
Exact Mass364.04
IUPAC NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)n1C1CC1
InChIInChI=1S/C12H17ClN4O3S2/c1-7-15-16-12(17(7)8-2-3-8)21-4-11(18)14-10-6-22(19,20)5-9(10)13/h8-10H,2-6H2,1H3,(H,14,18)/t9-,10+/m0/s1
InChIKeyWMMMFKHKLNNPFI-VHSXEESVSA-N
XLogP0.53
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Related Compounds

N-cyclopropyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377646
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 63315384
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 8722885
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 78909890
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 8722976
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 8786852
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 8621441
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845142
2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 79128788
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 39967343
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 8722900

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9377752) is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)n1C1CC1.
What is the InChIKey of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WMMMFKHKLNNPFI-VHSXEESVSA-N. The full InChI is InChI=1S/C12H17ClN4O3S2/c1-7-15-16-12(17(7)8-2-3-8)21-4-11(18)14-10-6-22(19,20)5-9(10)13/h8-10H,2-6H2,1H3,(H,14,18)/t9-,10+/m0/s1.
What are the key properties of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 364.88 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9377752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).