N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide

C21H40N4O — CID 59400880

IUPACN-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide
SMILESCCCNC(=O)CCCCCCCCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C21H40N4O/c1-2-18-22-21(26)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-23-19-24-25-20/h19H,2-18H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyVHTRWLUXUIFMSJ-UHFFFAOYSA-N
MW364.58 g/mol
LogP5.33
Rot. Bonds18

About N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide

N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide (PubChem CID 59400880) has the molecular formula C21H40N4O and a molecular weight of 364.58 g/mol. Its IUPAC name is N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide.

Molecular Properties

Compound NameN-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide
PubChem CID59400880
Molecular FormulaC21H40N4O
Molecular Weight364.58 g/mol
Exact Mass364.32
IUPAC NameN-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide
SMILESCCCNC(=O)CCCCCCCCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C21H40N4O/c1-2-18-22-21(26)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-23-19-24-25-20/h19H,2-18H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyVHTRWLUXUIFMSJ-UHFFFAOYSA-N
XLogP5.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide?
The IUPAC name of N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide (CID 59400880) is N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide.
What is the SMILES notation for N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide?
The canonical SMILES for N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide is CCCNC(=O)CCCCCCCCCCCCCCCc1ncn[nH]1.
What is the InChIKey of N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide?
The InChIKey is VHTRWLUXUIFMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O/c1-2-18-22-21(26)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-23-19-24-25-20/h19H,2-18H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide?
N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide has a molecular weight of 364.58 g/mol, XLogP of 5.33, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-16-(1H-1,2,4-triazol-5-yl)hexadecanamide is sourced from PubChem (CID 59400880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).