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

C6H11N3S — CID 10749448

IUPAC5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCc1n(C)nc([S-])[n+]1C
InChIInChI=1S/C6H11N3S/c1-4-5-8(2)6(10)7-9(5)3/h4H2,1-3H3
InChIKeyCUXPNXNNSPCHPV-UHFFFAOYSA-N
MW157.24 g/mol
LogP-0.29
Rot. Bonds1

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

5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 10749448) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID10749448
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCc1n(C)nc([S-])[n+]1C
InChIInChI=1S/C6H11N3S/c1-4-5-8(2)6(10)7-9(5)3/h4H2,1-3H3
InChIKeyCUXPNXNNSPCHPV-UHFFFAOYSA-N
XLogP-0.29
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 ≤ 5-0.29
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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Related Compounds

4-Methyl-3-(1-methylethyl)-4H-1,2,4-triazole
CID 18338545
3-ethyl-4-methyl-4H-1,2,4-triazole
CID 18726713
1,3-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 18338551
3,4-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 20597165
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997903
3-(2-Fluoroethyl)-4,5-dimethyl-1,2,4-triazole
CID 117905812
3-Ethyl-5-fluoro-1-methyl-1,2,4-triazole
CID 124002448
1,4,5-Trimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 13398471
4-Ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 14849501
1,5-Dimethyl-4-propan-2-yl-1,2,4-triazol-4-ium-3-thiolate
CID 21917670
4-Hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997916
3,4-Dimethyl-5-methylsulfanyl-1,2,4-triazole
CID 3228180

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate (CID 10749448) is 5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate is CCc1n(C)nc([S-])[n+]1C.
What is the InChIKey of 5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is CUXPNXNNSPCHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-4-5-8(2)6(10)7-9(5)3/h4H2,1-3H3.
What are the key properties of 5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 157.24 g/mol, XLogP of -0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 10749448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).