4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane

C13H22N4S — CID 71923926

IUPAC4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane
SMILESc1ncn(CCN2CCSC3(CCCCC3)C2)n1
InChIInChI=1S/C13H22N4S/c1-2-4-13(5-3-1)10-16(8-9-18-13)6-7-17-12-14-11-15-17/h11-12H,1-10H2
InChIKeyABFZSYZBBNOGPH-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.03
Rot. Bonds3

About 4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane

4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane (PubChem CID 71923926) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane
PubChem CID71923926
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane
SMILESc1ncn(CCN2CCSC3(CCCCC3)C2)n1
InChIInChI=1S/C13H22N4S/c1-2-4-13(5-3-1)10-16(8-9-18-13)6-7-17-12-14-11-15-17/h11-12H,1-10H2
InChIKeyABFZSYZBBNOGPH-UHFFFAOYSA-N
XLogP2.03
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane?
The IUPAC name of 4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane (CID 71923926) is 4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane is c1ncn(CCN2CCSC3(CCCCC3)C2)n1.
What is the InChIKey of 4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane?
The InChIKey is ABFZSYZBBNOGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-2-4-13(5-3-1)10-16(8-9-18-13)6-7-17-12-14-11-15-17/h11-12H,1-10H2.
What are the key properties of 4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane?
4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane has a molecular weight of 266.41 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,4-triazol-1-yl)ethyl]-1-thia-4-azaspiro[5.5]undecane is sourced from PubChem (CID 71923926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).