4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol

C6H15N3S — CID 18341830

IUPAC4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol
SMILESCCN1C(S)NN(C)C1C
InChIInChI=1S/C6H15N3S/c1-4-9-5(2)8(3)7-6(9)10/h5-7,10H,4H2,1-3H3
InChIKeyKNPBWRZZLSABJP-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.32
Rot. Bonds1

About 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol

4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol (PubChem CID 18341830) has the molecular formula C6H15N3S and a molecular weight of 161.27 g/mol. Its IUPAC name is 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol.

Molecular Properties

Compound Name4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol
PubChem CID18341830
Molecular FormulaC6H15N3S
Molecular Weight161.27 g/mol
Exact Mass161.10
IUPAC Name4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol
SMILESCCN1C(S)NN(C)C1C
InChIInChI=1S/C6H15N3S/c1-4-9-5(2)8(3)7-6(9)10/h5-7,10H,4H2,1-3H3
InChIKeyKNPBWRZZLSABJP-UHFFFAOYSA-N
XLogP0.32
TPSA18.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol?
The IUPAC name of 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol (CID 18341830) is 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol.
What is the SMILES notation for 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol?
The canonical SMILES for 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol is CCN1C(S)NN(C)C1C.
What is the InChIKey of 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol?
The InChIKey is KNPBWRZZLSABJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3S/c1-4-9-5(2)8(3)7-6(9)10/h5-7,10H,4H2,1-3H3.
What are the key properties of 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol?
4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol has a molecular weight of 161.27 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiol is sourced from PubChem (CID 18341830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).