2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H17N3O4S2 — CID 43149436

IUPAC2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S2/c1-7(2)10-12-13-11(19-5-9(15)16)14(10)8-3-4-20(17,18)6-8/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyVONZUHKNICCHLG-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.94
Rot. Bonds5

About 2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43149436) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43149436
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Name2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S2/c1-7(2)10-12-13-11(19-5-9(15)16)14(10)8-3-4-20(17,18)6-8/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyVONZUHKNICCHLG-UHFFFAOYSA-N
XLogP0.94
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
2-[[5-Propan-2-yl-4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105932910
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7426902
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7426904
[(3R)-1,1-dioxothiolan-3-yl] 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8288168
[(3S)-1,1-dioxothiolan-3-yl] 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8288169
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 8338084
N-[(2R)-butan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8338087
N-[(2S)-butan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8338088
N-[(2R)-butan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8338089
N-[(2S)-butan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8338090
N-[(2R)-butan-2-yl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8338593

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43149436) is 2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VONZUHKNICCHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-7(2)10-12-13-11(19-5-9(15)16)14(10)8-3-4-20(17,18)6-8/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 319.41 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43149436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).