1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate

C7H11N3S — CID 14495490

IUPAC1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC=CC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C7H11N3S/c1-4-5-10-6(2)9(3)8-7(10)11/h4H,1,5H2,2-3H3
InChIKeyDBOAGCVYHOZJGD-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.11
Rot. Bonds2

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

1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 14495490) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID14495490
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC=CC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C7H11N3S/c1-4-5-10-6(2)9(3)8-7(10)11/h4H,1,5H2,2-3H3
InChIKeyDBOAGCVYHOZJGD-UHFFFAOYSA-N
XLogP0.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.11
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 1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate (CID 14495490) is 1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate is C=CC[n+]1c([S-])nn(C)c1C.
What is the InChIKey of 1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is DBOAGCVYHOZJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c1-4-5-10-6(2)9(3)8-7(10)11/h4H,1,5H2,2-3H3.
What are the key properties of 1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate?
1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 169.25 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 14495490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).