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

C11H13N3O2S — CID 17285058

IUPAC3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1CC1CCCO1
InChIInChI=1S/C11H13N3O2S/c17-11-13-12-10(9-4-2-6-16-9)14(11)7-8-3-1-5-15-8/h2,4,6,8H,1,3,5,7H2,(H,13,17)
InChIKeyDVWAHELSLKTAOD-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.38
Rot. Bonds3

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

3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17285058) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID17285058
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1CC1CCCO1
InChIInChI=1S/C11H13N3O2S/c17-11-13-12-10(9-4-2-6-16-9)14(11)7-8-3-1-5-15-8/h2,4,6,8H,1,3,5,7H2,(H,13,17)
InChIKeyDVWAHELSLKTAOD-UHFFFAOYSA-N
XLogP2.38
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 17285058) is 3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1CC1CCCO1.
What is the InChIKey of 3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DVWAHELSLKTAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c17-11-13-12-10(9-4-2-6-16-9)14(11)7-8-3-1-5-15-8/h2,4,6,8H,1,3,5,7H2,(H,13,17).
What are the key properties of 3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 251.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17285058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).