5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione

C10H9N5OS — CID 145085709

IUPAC5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCn1cc(-c2ccc(-c3nc(=S)[nH][nH]3)o2)cn1
InChIInChI=1S/C10H9N5OS/c1-15-5-6(4-11-15)7-2-3-8(16-7)9-12-10(17)14-13-9/h2-5H,1H3,(H2,12,13,14,17)
InChIKeyUWQGZLIDWLFUOF-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.13
Rot. Bonds2

About 5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 145085709) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is 5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID145085709
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCn1cc(-c2ccc(-c3nc(=S)[nH][nH]3)o2)cn1
InChIInChI=1S/C10H9N5OS/c1-15-5-6(4-11-15)7-2-3-8(16-7)9-12-10(17)14-13-9/h2-5H,1H3,(H2,12,13,14,17)
InChIKeyUWQGZLIDWLFUOF-UHFFFAOYSA-N
XLogP2.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 145085709) is 5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione is Cn1cc(-c2ccc(-c3nc(=S)[nH][nH]3)o2)cn1.
What is the InChIKey of 5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is UWQGZLIDWLFUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c1-15-5-6(4-11-15)7-2-3-8(16-7)9-12-10(17)14-13-9/h2-5H,1H3,(H2,12,13,14,17).
What are the key properties of 5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 247.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-methylpyrazol-4-yl)furan-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 145085709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).