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

C19H38N4S — CID 22079982

IUPAC4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCCCCCCCc1n[nH]c(=S)n1N
InChIInChI=1S/C19H38N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19(24)23(18)20/h2-17,20H2,1H3,(H,22,24)
InChIKeyXBINDEBBUSHZTM-UHFFFAOYSA-N
MW354.61 g/mol
LogP6.07
Rot. Bonds16

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

4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione (PubChem CID 22079982) has the molecular formula C19H38N4S and a molecular weight of 354.61 g/mol. Its IUPAC name is 4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione
PubChem CID22079982
Molecular FormulaC19H38N4S
Molecular Weight354.61 g/mol
Exact Mass354.28
IUPAC Name4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCCCCCCCc1n[nH]c(=S)n1N
InChIInChI=1S/C19H38N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19(24)23(18)20/h2-17,20H2,1H3,(H,22,24)
InChIKeyXBINDEBBUSHZTM-UHFFFAOYSA-N
XLogP6.07
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 56.07
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-heptadecyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione (CID 22079982) is 4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione is CCCCCCCCCCCCCCCCCc1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XBINDEBBUSHZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19(24)23(18)20/h2-17,20H2,1H3,(H,22,24).
What are the key properties of 4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione?
4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione has a molecular weight of 354.61 g/mol, XLogP of 6.07, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-heptadecyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 22079982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).