2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C9H14N4O3S2 — CID 54885144

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(CSC1CCS(=O)(=O)C1)NCc1ncn[nH]1
InChIInChI=1S/C9H14N4O3S2/c14-9(10-3-8-11-6-12-13-8)4-17-7-1-2-18(15,16)5-7/h6-7H,1-5H2,(H,10,14)(H,11,12,13)
InChIKeyQMAXXNRAKCGHBH-UHFFFAOYSA-N
MW290.37 g/mol
LogP-0.66
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 54885144) has the molecular formula C9H14N4O3S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID54885144
Molecular FormulaC9H14N4O3S2
Molecular Weight290.37 g/mol
Exact Mass290.05
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(CSC1CCS(=O)(=O)C1)NCc1ncn[nH]1
InChIInChI=1S/C9H14N4O3S2/c14-9(10-3-8-11-6-12-13-8)4-17-7-1-2-18(15,16)5-7/h6-7H,1-5H2,(H,10,14)(H,11,12,13)
InChIKeyQMAXXNRAKCGHBH-UHFFFAOYSA-N
XLogP-0.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 54885144) is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is O=C(CSC1CCS(=O)(=O)C1)NCc1ncn[nH]1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is QMAXXNRAKCGHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S2/c14-9(10-3-8-11-6-12-13-8)4-17-7-1-2-18(15,16)5-7/h6-7H,1-5H2,(H,10,14)(H,11,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 290.37 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 54885144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).