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

C9H13N3O4S2 — CID 43149439

IUPAC2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O4S2/c1-6-10-11-9(17-4-8(13)14)12(6)7-2-3-18(15,16)5-7/h7H,2-5H2,1H3,(H,13,14)
InChIKeyFKBNJHKPVNZXHD-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.12
Rot. Bonds4

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

2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43149439) has the molecular formula C9H13N3O4S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43149439
Molecular FormulaC9H13N3O4S2
Molecular Weight291.35 g/mol
Exact Mass291.03
IUPAC Name2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O4S2/c1-6-10-11-9(17-4-8(13)14)12(6)7-2-3-18(15,16)5-7/h7H,2-5H2,1H3,(H,13,14)
InChIKeyFKBNJHKPVNZXHD-UHFFFAOYSA-N
XLogP0.12
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 16260762
1-(1,1-Dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 14495500
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43149439) is 2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FKBNJHKPVNZXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S2/c1-6-10-11-9(17-4-8(13)14)12(6)7-2-3-18(15,16)5-7/h7H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 0.12, 4 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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43149439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).