5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C7H7N3OS2 — CID 81121783

IUPAC5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1csc(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C7H7N3OS2/c1-11-4-2-5(13-3-4)6-8-7(12)10-9-6/h2-3H,1H3,(H2,8,9,10,12)
InChIKeyOMRUIGMGRMDJMV-UHFFFAOYSA-N
MW213.29 g/mol
LogP2.20
Rot. Bonds2

About 5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 81121783) has the molecular formula C7H7N3OS2 and a molecular weight of 213.29 g/mol. Its IUPAC name is 5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID81121783
Molecular FormulaC7H7N3OS2
Molecular Weight213.29 g/mol
Exact Mass213.00
IUPAC Name5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1csc(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C7H7N3OS2/c1-11-4-2-5(13-3-4)6-8-7(12)10-9-6/h2-3H,1H3,(H2,8,9,10,12)
InChIKeyOMRUIGMGRMDJMV-UHFFFAOYSA-N
XLogP2.20
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 81121783) is 5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione is COc1csc(-c2nc(=S)[nH][nH]2)c1.
What is the InChIKey of 5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is OMRUIGMGRMDJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS2/c1-11-4-2-5(13-3-4)6-8-7(12)10-9-6/h2-3H,1H3,(H2,8,9,10,12).
What are the key properties of 5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 213.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxythiophen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 81121783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).