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

C10H13N3OS — CID 4511232

IUPAC3-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H13N3OS/c1-6(2)13-9(11-12-10(13)15)8-4-5-14-7(8)3/h4-6H,1-3H3,(H,12,15)
InChIKeyWBPVSDCVYRJDRM-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.09
Rot. Bonds2

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

3-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 4511232) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID4511232
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name3-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H13N3OS/c1-6(2)13-9(11-12-10(13)15)8-4-5-14-7(8)3/h4-6H,1-3H3,(H,12,15)
InChIKeyWBPVSDCVYRJDRM-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-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 4511232) is 3-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1occc1-c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WBPVSDCVYRJDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-6(2)13-9(11-12-10(13)15)8-4-5-14-7(8)3/h4-6H,1-3H3,(H,12,15).
What are the key properties of 3-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2-methylfuran-3-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-(2-methylfuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4511232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).