3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione

C20H39N3S — CID 11739683

IUPAC3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCCCCCCCc1n[nH]c(=S)n1C
InChIInChI=1S/C20H39N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-20(24)23(19)2/h3-18H2,1-2H3,(H,22,24)
InChIKeyJCGZVGRTQHKJBB-UHFFFAOYSA-N
MW353.62 g/mol
LogP6.89
Rot. Bonds16

About 3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione

3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 11739683) has the molecular formula C20H39N3S and a molecular weight of 353.62 g/mol. Its IUPAC name is 3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID11739683
Molecular FormulaC20H39N3S
Molecular Weight353.62 g/mol
Exact Mass353.29
IUPAC Name3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCCCCCCCc1n[nH]c(=S)n1C
InChIInChI=1S/C20H39N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-20(24)23(19)2/h3-18H2,1-2H3,(H,22,24)
InChIKeyJCGZVGRTQHKJBB-UHFFFAOYSA-N
XLogP6.89
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.62
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione (CID 11739683) is 3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione is CCCCCCCCCCCCCCCCCc1n[nH]c(=S)n1C.
What is the InChIKey of 3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JCGZVGRTQHKJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-20(24)23(19)2/h3-18H2,1-2H3,(H,22,24).
What are the key properties of 3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione?
3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 353.62 g/mol, XLogP of 6.89, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecyl-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11739683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).