1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate

C4H9N3S — CID 58738746

IUPAC1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate
SMILESCN1N[N+](C)=CC1[S-]
InChIInChI=1S/C4H9N3S/c1-6-3-4(8)7(2)5-6/h3-5H,1-2H3
InChIKeyJMYSUXXVEKOCSX-UHFFFAOYSA-N
MW131.20 g/mol
LogP-1.06
Rot. Bonds

About 1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate

1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate (PubChem CID 58738746) has the molecular formula C4H9N3S and a molecular weight of 131.20 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate
PubChem CID58738746
Molecular FormulaC4H9N3S
Molecular Weight131.20 g/mol
Exact Mass131.05
IUPAC Name1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate
SMILESCN1N[N+](C)=CC1[S-]
InChIInChI=1S/C4H9N3S/c1-6-3-4(8)7(2)5-6/h3-5H,1-2H3
InChIKeyJMYSUXXVEKOCSX-UHFFFAOYSA-N
XLogP-1.06
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
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 1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate?
The IUPAC name of 1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate (CID 58738746) is 1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate.
What is the SMILES notation for 1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate?
The canonical SMILES for 1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate is CN1N[N+](C)=CC1[S-].
What is the InChIKey of 1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate?
The InChIKey is JMYSUXXVEKOCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3S/c1-6-3-4(8)7(2)5-6/h3-5H,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate?
1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate has a molecular weight of 131.20 g/mol, XLogP of -1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dihydrotriazol-1-ium-4-thiolate is sourced from PubChem (CID 58738746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).