1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate

C6H9N3S — CID 22373982

IUPAC1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC=CC[n+]1cn(C)nc1[S-]
InChIInChI=1S/C6H9N3S/c1-3-4-9-5-8(2)7-6(9)10/h3,5H,1,4H2,2H3
InChIKeyKUZIBHUDQUVBBV-UHFFFAOYSA-N
MW155.23 g/mol
LogP-0.20
Rot. Bonds2

About 1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate

1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 22373982) has the molecular formula C6H9N3S and a molecular weight of 155.23 g/mol. Its IUPAC name is 1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID22373982
Molecular FormulaC6H9N3S
Molecular Weight155.23 g/mol
Exact Mass155.05
IUPAC Name1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC=CC[n+]1cn(C)nc1[S-]
InChIInChI=1S/C6H9N3S/c1-3-4-9-5-8(2)7-6(9)10/h3,5H,1,4H2,2H3
InChIKeyKUZIBHUDQUVBBV-UHFFFAOYSA-N
XLogP-0.20
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate (CID 22373982) is 1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate is C=CC[n+]1cn(C)nc1[S-].
What is the InChIKey of 1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is KUZIBHUDQUVBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S/c1-3-4-9-5-8(2)7-6(9)10/h3,5H,1,4H2,2H3.
What are the key properties of 1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate?
1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 155.23 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 22373982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).