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

C11H15N3OS — CID 843941

IUPAC3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C11H15N3OS/c1-7(2)6-14-10(12-13-11(14)16)9-4-5-15-8(9)3/h4-5,7H,6H2,1-3H3,(H,13,16)
InChIKeyXPDKQJLFQHPHJF-UHFFFAOYSA-N
MW237.33 g/mol
LogP3.17
Rot. Bonds3

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

3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 843941) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID843941
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C11H15N3OS/c1-7(2)6-14-10(12-13-11(14)16)9-4-5-15-8(9)3/h4-5,7H,6H2,1-3H3,(H,13,16)
InChIKeyXPDKQJLFQHPHJF-UHFFFAOYSA-N
XLogP3.17
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 843941) is 3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is Cc1occc1-c1n[nH]c(=S)n1CC(C)C.
What is the InChIKey of 3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XPDKQJLFQHPHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-7(2)6-14-10(12-13-11(14)16)9-4-5-15-8(9)3/h4-5,7H,6H2,1-3H3,(H,13,16).
What are the key properties of 3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 237.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).