3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione

C6H8N6OS — CID 106408415

IUPAC3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCc1ncon1
InChIInChI=1S/C6H8N6OS/c7-5-9-10-6(14)12(5)2-1-4-8-3-13-11-4/h3H,1-2H2,(H2,7,9)(H,10,14)
InChIKeyCKMKBTPQXSOBKB-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.15
Rot. Bonds3

About 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione

3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 106408415) has the molecular formula C6H8N6OS and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID106408415
Molecular FormulaC6H8N6OS
Molecular Weight212.24 g/mol
Exact Mass212.05
IUPAC Name3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCc1ncon1
InChIInChI=1S/C6H8N6OS/c7-5-9-10-6(14)12(5)2-1-4-8-3-13-11-4/h3H,1-2H2,(H2,7,9)(H,10,14)
InChIKeyCKMKBTPQXSOBKB-UHFFFAOYSA-N
XLogP0.15
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106405299
3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 80686439
3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106040067
6-chloro-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114184770
3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64573235
6-amino-1-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-dione
CID 106402494
6-fluoro-5-iodo-1-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzimidazol-2-amine
CID 106406282
3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64572165
6-chloro-1-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzimidazol-2-amine
CID 106406239
3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106406619
6-chloro-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]imidazo[4,5-b]pyridin-2-amine
CID 106406257
7-chloro-1-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzimidazol-2-amine
CID 114184884

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 106408415) is 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1CCc1ncon1.
What is the InChIKey of 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CKMKBTPQXSOBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6OS/c7-5-9-10-6(14)12(5)2-1-4-8-3-13-11-4/h3H,1-2H2,(H2,7,9)(H,10,14).
What are the key properties of 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 212.24 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106408415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).