4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione

C14H15N3O3S — CID 42648283

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCO2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15N3O3S/c21-14-16-15-13(11-2-1-5-18-11)17(14)9-3-4-10-12(8-9)20-7-6-19-10/h3-4,8,11H,1-2,5-7H2,(H,16,21)
InChIKeyNKMZRCLETSSJJO-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.55
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 42648283) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID42648283
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCO2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15N3O3S/c21-14-16-15-13(11-2-1-5-18-11)17(14)9-3-4-10-12(8-9)20-7-6-19-10/h3-4,8,11H,1-2,5-7H2,(H,16,21)
InChIKeyNKMZRCLETSSJJO-UHFFFAOYSA-N
XLogP2.55
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione (CID 42648283) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CCCO2)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NKMZRCLETSSJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c21-14-16-15-13(11-2-1-5-18-11)17(14)9-3-4-10-12(8-9)20-7-6-19-10/h3-4,8,11H,1-2,5-7H2,(H,16,21).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 305.36 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 42648283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).