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

C11H17N3O4S2 — CID 43149437

IUPAC2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S2/c1-2-3-9-12-13-11(19-6-10(15)16)14(9)8-4-5-20(17,18)7-8/h8H,2-7H2,1H3,(H,15,16)
InChIKeyXTHDFBZZNZPRIE-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.77
Rot. Bonds6

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

2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43149437) 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-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43149437
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Name2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S2/c1-2-3-9-12-13-11(19-6-10(15)16)14(9)8-4-5-20(17,18)7-8/h8H,2-7H2,1H3,(H,15,16)
InChIKeyXTHDFBZZNZPRIE-UHFFFAOYSA-N
XLogP0.77
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[(4-Ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 1451227
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2999785
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-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 16260762
N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7703875
N-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7703877
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 8105185
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 8105186
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43149437) is 2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XTHDFBZZNZPRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-2-3-9-12-13-11(19-6-10(15)16)14(9)8-4-5-20(17,18)7-8/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1,1-dioxothiolan-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 319.41 g/mol, XLogP of 0.77, 6 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-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43149437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).