1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate

C7H11N3S — CID 58997930

IUPAC1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate
SMILESC/C=C/c1n(C)nc([S-])[n+]1C
InChIInChI=1S/C7H11N3S/c1-4-5-6-9(2)7(11)8-10(6)3/h4-5H,1-3H3/b5-4+
InChIKeyZHIDVQVEIBTJCN-SNAWJCMRSA-N
MW169.25 g/mol
LogP0.18
Rot. Bonds1

About 1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate

1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 58997930) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate
PubChem CID58997930
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate
SMILESC/C=C/c1n(C)nc([S-])[n+]1C
InChIInChI=1S/C7H11N3S/c1-4-5-6-9(2)7(11)8-10(6)3/h4-5H,1-3H3/b5-4+
InChIKeyZHIDVQVEIBTJCN-SNAWJCMRSA-N
XLogP0.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.18
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

1,4,5-Trimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 13398471
1,5-Dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
CID 14495490
5-But-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 22119612
1-methyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 56977342
3,4-diethyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57189602
1-methyl-3-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57246645
5-Ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997887
1,5-Dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997932
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
3-Ethenyl-4,5-dimethyl-1,2,4-triazole
CID 91174647
1-But-2-enyl-3,5-dimethyl-1,2,4-triazole
CID 91278220

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate (CID 58997930) is 1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate is C/C=C/c1n(C)nc([S-])[n+]1C.
What is the InChIKey of 1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is ZHIDVQVEIBTJCN-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11N3S/c1-4-5-6-9(2)7(11)8-10(6)3/h4-5H,1-3H3/b5-4+.
What are the key properties of 1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate?
1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 169.25 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 58997930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).