3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

C14H15N3O3S — CID 27492712

IUPAC3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3c(c2)OCO3)n1C[C@H]1CCCO1
InChIInChI=1S/C14H15N3O3S/c21-14-16-15-13(17(14)7-10-2-1-5-18-10)9-3-4-11-12(6-9)20-8-19-11/h3-4,6,10H,1-2,5,7-8H2,(H,16,21)/t10-/m1/s1
InChIKeyODAJSLAXFMDEGN-SNVBAGLBSA-N
MW305.36 g/mol
LogP2.52
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 27492712) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID27492712
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3c(c2)OCO3)n1C[C@H]1CCCO1
InChIInChI=1S/C14H15N3O3S/c21-14-16-15-13(17(14)7-10-2-1-5-18-10)9-3-4-11-12(6-9)20-8-19-11/h3-4,6,10H,1-2,5,7-8H2,(H,16,21)/t10-/m1/s1
InChIKeyODAJSLAXFMDEGN-SNVBAGLBSA-N
XLogP2.52
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
3-(5-ethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40514820
3-(1-methylpyrazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7017057
3-(1,3-benzodioxol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843574
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 51391247
3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17285058
3-(1-benzyl-2,3-dimethylindol-5-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17376791
3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40601156
4-(oxan-2-ylmethyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55014299
3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40601456
4-(oxolan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 45158214

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 27492712) is 3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc3c(c2)OCO3)n1C[C@H]1CCCO1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ODAJSLAXFMDEGN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15N3O3S/c21-14-16-15-13(17(14)7-10-2-1-5-18-10)9-3-4-11-12(6-9)20-8-19-11/h3-4,6,10H,1-2,5,7-8H2,(H,16,21)/t10-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 305.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 27492712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).