1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione

C5H5N5OS — CID 106420103

IUPAC1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1Cc1ccno1
InChIInChI=1S/C5H5N5OS/c12-5-7-8-9-10(5)3-4-1-2-6-11-4/h1-2H,3H2,(H,7,9,12)
InChIKeyXRGKQUUHTVZZBA-UHFFFAOYSA-N
MW183.20 g/mol
LogP0.37
Rot. Bonds2

About 1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione

1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione (PubChem CID 106420103) has the molecular formula C5H5N5OS and a molecular weight of 183.20 g/mol. Its IUPAC name is 1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione
PubChem CID106420103
Molecular FormulaC5H5N5OS
Molecular Weight183.20 g/mol
Exact Mass183.02
IUPAC Name1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1Cc1ccno1
InChIInChI=1S/C5H5N5OS/c12-5-7-8-9-10(5)3-4-1-2-6-11-4/h1-2H,3H2,(H,7,9,12)
InChIKeyXRGKQUUHTVZZBA-UHFFFAOYSA-N
XLogP0.37
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 50.37
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 1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione (CID 106420103) is 1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione is S=c1nn[nH]n1Cc1ccno1.
What is the InChIKey of 1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione?
The InChIKey is XRGKQUUHTVZZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5OS/c12-5-7-8-9-10(5)3-4-1-2-6-11-4/h1-2H,3H2,(H,7,9,12).
What are the key properties of 1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione?
1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione has a molecular weight of 183.20 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-oxazol-5-ylmethyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 106420103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).