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

C18H35N3S — CID 18780432

IUPAC4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCCCCCc1n[nH]c(=S)n1C
InChIInChI=1S/C18H35N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20-18(22)21(17)2/h3-16H2,1-2H3,(H,20,22)
InChIKeyDOEHTOCMCZKGNS-UHFFFAOYSA-N
MW325.57 g/mol
LogP6.11
Rot. Bonds14

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

4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione (PubChem CID 18780432) has the molecular formula C18H35N3S and a molecular weight of 325.57 g/mol. Its IUPAC name is 4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione
PubChem CID18780432
Molecular FormulaC18H35N3S
Molecular Weight325.57 g/mol
Exact Mass325.26
IUPAC Name4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCCCCCc1n[nH]c(=S)n1C
InChIInChI=1S/C18H35N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20-18(22)21(17)2/h3-16H2,1-2H3,(H,20,22)
InChIKeyDOEHTOCMCZKGNS-UHFFFAOYSA-N
XLogP6.11
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.57
LogP ≤ 56.11
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-pentadecyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione (CID 18780432) is 4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione is CCCCCCCCCCCCCCCc1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DOEHTOCMCZKGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20-18(22)21(17)2/h3-16H2,1-2H3,(H,20,22).
What are the key properties of 4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione?
4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione has a molecular weight of 325.57 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pentadecyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18780432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).