4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate

C6H11N3S — CID 14849501

IUPAC4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C6H11N3S/c1-4-9-5(2)8(3)7-6(9)10/h4H2,1-3H3
InChIKeyBYEANUNYUNXSCG-UHFFFAOYSA-N
MW157.24 g/mol
LogP-0.06
Rot. Bonds1

About 4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate

4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 14849501) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID14849501
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C6H11N3S/c1-4-9-5(2)8(3)7-6(9)10/h4H2,1-3H3
InChIKeyBYEANUNYUNXSCG-UHFFFAOYSA-N
XLogP-0.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (CID 14849501) is 4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is CC[n+]1c([S-])nn(C)c1C.
What is the InChIKey of 4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is BYEANUNYUNXSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-4-9-5(2)8(3)7-6(9)10/h4H2,1-3H3.
What are the key properties of 4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 157.24 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 14849501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).