3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C10H13N3OS — CID 843761

IUPAC3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C10H13N3OS/c1-7(2)6-13-9(11-12-10(13)15)8-4-3-5-14-8/h3-5,7H,6H2,1-2H3,(H,12,15)
InChIKeyCZOLJPVMCCCRAX-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.86
Rot. Bonds3

About 3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 843761) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID843761
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C10H13N3OS/c1-7(2)6-13-9(11-12-10(13)15)8-4-3-5-14-8/h3-5,7H,6H2,1-2H3,(H,12,15)
InChIKeyCZOLJPVMCCCRAX-UHFFFAOYSA-N
XLogP2.86
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 843761) is 3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CZOLJPVMCCCRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-7(2)6-13-9(11-12-10(13)15)8-4-3-5-14-8/h3-5,7H,6H2,1-2H3,(H,12,15).
What are the key properties of 3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 223.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).