4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C11H13N3O2S3 — CID 62133066

IUPAC4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESO=S1(=O)CCC(Cn2c(-c3cccs3)n[nH]c2=S)C1
InChIInChI=1S/C11H13N3O2S3/c15-19(16)5-3-8(7-19)6-14-10(12-13-11(14)17)9-2-1-4-18-9/h1-2,4,8H,3,5-7H2,(H,13,17)
InChIKeyRSPWCOCQFFXFOK-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.10
Rot. Bonds3

About 4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 62133066) has the molecular formula C11H13N3O2S3 and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID62133066
Molecular FormulaC11H13N3O2S3
Molecular Weight315.44 g/mol
Exact Mass315.02
IUPAC Name4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESO=S1(=O)CCC(Cn2c(-c3cccs3)n[nH]c2=S)C1
InChIInChI=1S/C11H13N3O2S3/c15-19(16)5-3-8(7-19)6-14-10(12-13-11(14)17)9-2-1-4-18-9/h1-2,4,8H,3,5-7H2,(H,13,17)
InChIKeyRSPWCOCQFFXFOK-UHFFFAOYSA-N
XLogP2.10
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 62133066) is 4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is O=S1(=O)CCC(Cn2c(-c3cccs3)n[nH]c2=S)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RSPWCOCQFFXFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S3/c15-19(16)5-3-8(7-19)6-14-10(12-13-11(14)17)9-2-1-4-18-9/h1-2,4,8H,3,5-7H2,(H,13,17).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 315.44 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62133066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).