1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione

C4H4N6OS — CID 106406561

IUPAC1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1Cc1ncon1
InChIInChI=1S/C4H4N6OS/c12-4-6-8-9-10(4)1-3-5-2-11-7-3/h2H,1H2,(H,6,9,12)
InChIKeyCYCJYONDJUWHGA-UHFFFAOYSA-N
MW184.18 g/mol
LogP-0.23
Rot. Bonds2

About 1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione

1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione (PubChem CID 106406561) has the molecular formula C4H4N6OS and a molecular weight of 184.18 g/mol. Its IUPAC name is 1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione
PubChem CID106406561
Molecular FormulaC4H4N6OS
Molecular Weight184.18 g/mol
Exact Mass184.02
IUPAC Name1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1Cc1ncon1
InChIInChI=1S/C4H4N6OS/c12-4-6-8-9-10(4)1-3-5-2-11-7-3/h2H,1H2,(H,6,9,12)
InChIKeyCYCJYONDJUWHGA-UHFFFAOYSA-N
XLogP-0.23
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione (CID 106406561) is 1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione is S=c1nn[nH]n1Cc1ncon1.
What is the InChIKey of 1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione?
The InChIKey is CYCJYONDJUWHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N6OS/c12-4-6-8-9-10(4)1-3-5-2-11-7-3/h2H,1H2,(H,6,9,12).
What are the key properties of 1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione?
1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione has a molecular weight of 184.18 g/mol, XLogP of -0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-oxadiazol-3-ylmethyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 106406561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).