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

C17H34N4S — CID 14178231

IUPAC4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCCCCCc1n[nH]c(=S)n1N
InChIInChI=1S/C17H34N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20-17(22)21(16)18/h2-15,18H2,1H3,(H,20,22)
InChIKeyGQKNBLWSKBXMMB-UHFFFAOYSA-N
MW326.55 g/mol
LogP5.29
Rot. Bonds14

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

4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione (PubChem CID 14178231) has the molecular formula C17H34N4S and a molecular weight of 326.55 g/mol. Its IUPAC name is 4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione
PubChem CID14178231
Molecular FormulaC17H34N4S
Molecular Weight326.55 g/mol
Exact Mass326.25
IUPAC Name4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCCCCCc1n[nH]c(=S)n1N
InChIInChI=1S/C17H34N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20-17(22)21(16)18/h2-15,18H2,1H3,(H,20,22)
InChIKeyGQKNBLWSKBXMMB-UHFFFAOYSA-N
XLogP5.29
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione (CID 14178231) is 4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione is CCCCCCCCCCCCCCCc1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GQKNBLWSKBXMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20-17(22)21(16)18/h2-15,18H2,1H3,(H,20,22).
What are the key properties of 4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione?
4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione has a molecular weight of 326.55 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-pentadecyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 14178231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).