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

C10H13N3OS — CID 115390021

IUPAC3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C(C)C)o1
InChIInChI=1S/C10H13N3OS/c1-6(2)13-9(11-12-10(13)15)8-5-4-7(3)14-8/h4-6H,1-3H3,(H,12,15)
InChIKeyJSLIIBSAWMNNGO-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.09
Rot. Bonds2

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

3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390021) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390021
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C(C)C)o1
InChIInChI=1S/C10H13N3OS/c1-6(2)13-9(11-12-10(13)15)8-5-4-7(3)14-8/h4-6H,1-3H3,(H,12,15)
InChIKeyJSLIIBSAWMNNGO-UHFFFAOYSA-N
XLogP3.09
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 53.09
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-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390021) is 3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2C(C)C)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is JSLIIBSAWMNNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-6(2)13-9(11-12-10(13)15)8-5-4-7(3)14-8/h4-6H,1-3H3,(H,12,15).
What are the key properties of 3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 223.30 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).