5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione

C8H13N3OS — CID 65155553

IUPAC5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(CCC2CCCO2)[nH][nH]1
InChIInChI=1S/C8H13N3OS/c13-8-9-7(10-11-8)4-3-6-2-1-5-12-6/h6H,1-5H2,(H2,9,10,11,13)
InChIKeyTWRXHIBOASGDFN-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.58
Rot. Bonds3

About 5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 65155553) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID65155553
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(CCC2CCCO2)[nH][nH]1
InChIInChI=1S/C8H13N3OS/c13-8-9-7(10-11-8)4-3-6-2-1-5-12-6/h6H,1-5H2,(H2,9,10,11,13)
InChIKeyTWRXHIBOASGDFN-UHFFFAOYSA-N
XLogP1.58
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(oxolan-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 65155851
3-iodo-5-[2-(oxolan-2-yl)ethyl]-1,2,4-oxadiazole
CID 112572494
5,6-dichloro-2-[2-(oxolan-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine
CID 113360918
4-chloro-2-[2-(oxolan-2-yl)ethyl]-1H-benzimidazole
CID 65155499
2-[2-(oxolan-2-yl)ethyl]-1H-benzimidazol-4-amine
CID 65155678
5-[2-(oxolan-2-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 65155343
[5-[2-(oxolan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 65159736
[5-[2-(oxolan-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methanol
CID 102660318
4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 63952162
4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
CID 82525591
1-[5-[2-(oxolan-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096278
7-methyl-2-[2-(oxan-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine
CID 63950960

Frequently Asked Questions

What is the IUPAC name of 5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 65155553) is 5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(CCC2CCCO2)[nH][nH]1.
What is the InChIKey of 5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is TWRXHIBOASGDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c13-8-9-7(10-11-8)4-3-6-2-1-5-12-6/h6H,1-5H2,(H2,9,10,11,13).
What are the key properties of 5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 199.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 65155553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).