1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate

C9H15N3S — CID 58997932

IUPAC1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate
SMILESCC(C)=CC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C9H15N3S/c1-7(2)5-6-12-8(3)11(4)10-9(12)13/h5H,6H2,1-4H3
InChIKeyGHBWZIOEBYFMNI-UHFFFAOYSA-N
MW197.31 g/mol
LogP0.89
Rot. Bonds2

About 1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate

1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 58997932) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate
PubChem CID58997932
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate
SMILESCC(C)=CC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C9H15N3S/c1-7(2)5-6-12-8(3)11(4)10-9(12)13/h5H,6H2,1-4H3
InChIKeyGHBWZIOEBYFMNI-UHFFFAOYSA-N
XLogP0.89
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 50.89
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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Related Compounds

1,5-Dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
CID 14495490
4-Butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 14849505
1,4,5-Triethyl-1,2,4-triazol-4-ium-3-thiolate
CID 19375427
5-Ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997887
5-But-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997919
1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate
CID 58997930
4-But-1-enyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 69991490
dimethyl-[1-methyl-5-(2-methyl-propenyl)-1H-[1,2,4]triazol-3-yl]-amine
CID 90025102
1-But-2-enyl-3,5-dimethyl-1,2,4-triazole
CID 91278220
3,5-Dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane
CID 143209078
1-[(Z)-but-2-enyl]-3,5-dimethyl-1,2,4-triazole
CID 153661176
5-[(Z)-but-2-en-2-yl]-1,3-dimethyl-1,2,4-triazole
CID 163439948

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate (CID 58997932) is 1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate is CC(C)=CC[n+]1c([S-])nn(C)c1C.
What is the InChIKey of 1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is GHBWZIOEBYFMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-7(2)5-6-12-8(3)11(4)10-9(12)13/h5H,6H2,1-4H3.
What are the key properties of 1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate?
1,5-dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 197.31 g/mol, XLogP of 0.89, 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-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 58997932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).