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

C14H27N3S — CID 2743574

IUPAC4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCc1n[nH]c(=S)n1C
InChIInChI=1S/C14H27N3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-16-14(18)17(13)2/h3-12H2,1-2H3,(H,16,18)
InChIKeyUPNUAURCYGULQL-UHFFFAOYSA-N
MW269.46 g/mol
LogP4.55
Rot. Bonds10

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

4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione (PubChem CID 2743574) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione
PubChem CID2743574
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCc1n[nH]c(=S)n1C
InChIInChI=1S/C14H27N3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-16-14(18)17(13)2/h3-12H2,1-2H3,(H,16,18)
InChIKeyUPNUAURCYGULQL-UHFFFAOYSA-N
XLogP4.55
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 54.55
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 4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione (CID 2743574) is 4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione is CCCCCCCCCCCc1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UPNUAURCYGULQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-16-14(18)17(13)2/h3-12H2,1-2H3,(H,16,18).
What are the key properties of 4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione?
4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.46 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-undecyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2743574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).