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

C7H7N3OS — CID 28692909

IUPAC5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1occc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C7H7N3OS/c1-4-5(2-3-11-4)6-8-7(12)10-9-6/h2-3H,1H3,(H2,8,9,10,12)
InChIKeyVTEADNUNCRZFEL-UHFFFAOYSA-N
MW181.22 g/mol
LogP2.04
Rot. Bonds1

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

5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 28692909) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID28692909
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1occc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C7H7N3OS/c1-4-5(2-3-11-4)6-8-7(12)10-9-6/h2-3H,1H3,(H2,8,9,10,12)
InChIKeyVTEADNUNCRZFEL-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 28692909) is 5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is Cc1occc1-c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is VTEADNUNCRZFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-4-5(2-3-11-4)6-8-7(12)10-9-6/h2-3H,1H3,(H2,8,9,10,12).
What are the key properties of 5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 181.22 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 28692909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).