5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole

C15H25N3S — CID 4597028

IUPAC5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
SMILESC=CCCCCCCCCc1nc(SCC=C)n[nH]1
InChIInChI=1S/C15H25N3S/c1-3-5-6-7-8-9-10-11-12-14-16-15(18-17-14)19-13-4-2/h3-4H,1-2,5-13H2,(H,16,17,18)
InChIKeyCMKGCIHUDXJZQJ-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.54
Rot. Bonds12

About 5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole

5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole (PubChem CID 4597028) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
PubChem CID4597028
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
SMILESC=CCCCCCCCCc1nc(SCC=C)n[nH]1
InChIInChI=1S/C15H25N3S/c1-3-5-6-7-8-9-10-11-12-14-16-15(18-17-14)19-13-4-2/h3-4H,1-2,5-13H2,(H,16,17,18)
InChIKeyCMKGCIHUDXJZQJ-UHFFFAOYSA-N
XLogP4.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole (CID 4597028) is 5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole is C=CCCCCCCCCc1nc(SCC=C)n[nH]1.
What is the InChIKey of 5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
The InChIKey is CMKGCIHUDXJZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-3-5-6-7-8-9-10-11-12-14-16-15(18-17-14)19-13-4-2/h3-4H,1-2,5-13H2,(H,16,17,18).
What are the key properties of 5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole has a molecular weight of 279.45 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dec-9-enyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 4597028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).