5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate

C11H21N3S — CID 58997914

IUPAC5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCCCCCc1n(C)nc([S-])[n+]1C
InChIInChI=1S/C11H21N3S/c1-4-5-6-7-8-9-10-13(2)11(15)12-14(10)3/h4-9H2,1-3H3
InChIKeyRJYROGOTAQMQPX-UHFFFAOYSA-N
MW227.38 g/mol
LogP1.66
Rot. Bonds6

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

5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 58997914) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID58997914
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCCCCCc1n(C)nc([S-])[n+]1C
InChIInChI=1S/C11H21N3S/c1-4-5-6-7-8-9-10-13(2)11(15)12-14(10)3/h4-9H2,1-3H3
InChIKeyRJYROGOTAQMQPX-UHFFFAOYSA-N
XLogP1.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Cyto11D5
CID 2743583
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
1-Methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 18721226
4-Hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997916
5-Ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 10749448
4-Butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 14849505
4-Cyclohexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 15410228
1,5-Dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate
CID 18721219
4-Dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 18721247
5-Butyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-amine
CID 19016682
1-Decyl-3,5-dimethyl-1,2,4-triazole
CID 19047643
1,4,5-Triethyl-1,2,4-triazol-4-ium-3-thiolate
CID 19375427

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate (CID 58997914) is 5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate is CCCCCCCc1n(C)nc([S-])[n+]1C.
What is the InChIKey of 5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is RJYROGOTAQMQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-5-6-7-8-9-10-13(2)11(15)12-14(10)3/h4-9H2,1-3H3.
What are the key properties of 5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 227.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 58997914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).