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

C10H15N3O4S2 — CID 43149438

IUPAC2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O4S2/c1-2-8-11-12-10(18-5-9(14)15)13(8)7-3-4-19(16,17)6-7/h7H,2-6H2,1H3,(H,14,15)
InChIKeyWBGWXHFAKWIIOV-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.38
Rot. Bonds5

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

2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43149438) has the molecular formula C10H15N3O4S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43149438
Molecular FormulaC10H15N3O4S2
Molecular Weight305.38 g/mol
Exact Mass305.05
IUPAC Name2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O4S2/c1-2-8-11-12-10(18-5-9(14)15)13(8)7-3-4-19(16,17)6-7/h7H,2-6H2,1H3,(H,14,15)
InChIKeyWBGWXHFAKWIIOV-UHFFFAOYSA-N
XLogP0.38
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43149438) is 2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WBGWXHFAKWIIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S2/c1-2-8-11-12-10(18-5-9(14)15)13(8)7-3-4-19(16,17)6-7/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 305.38 g/mol, XLogP of 0.38, 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-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43149438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).