3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole

C21H41N3O2S — CID 4681900

IUPAC3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)c1n[nH]c(CCC)n1
InChIInChI=1S/C21H41N3O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(25,26)21-22-20(18-4-2)23-24-21/h3-19H2,1-2H3,(H,22,23,24)
InChIKeyBNPRQPFWXMWPBR-UHFFFAOYSA-N
MW399.65 g/mol
LogP6.01
Rot. Bonds18

About 3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole

3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole (PubChem CID 4681900) has the molecular formula C21H41N3O2S and a molecular weight of 399.65 g/mol. Its IUPAC name is 3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole
PubChem CID4681900
Molecular FormulaC21H41N3O2S
Molecular Weight399.65 g/mol
Exact Mass399.29
IUPAC Name3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)c1n[nH]c(CCC)n1
InChIInChI=1S/C21H41N3O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(25,26)21-22-20(18-4-2)23-24-21/h3-19H2,1-2H3,(H,22,23,24)
InChIKeyBNPRQPFWXMWPBR-UHFFFAOYSA-N
XLogP6.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.65
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole (CID 4681900) is 3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole is CCCCCCCCCCCCCCCCS(=O)(=O)c1n[nH]c(CCC)n1.
What is the InChIKey of 3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole?
The InChIKey is BNPRQPFWXMWPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(25,26)21-22-20(18-4-2)23-24-21/h3-19H2,1-2H3,(H,22,23,24).
What are the key properties of 3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole?
3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole has a molecular weight of 399.65 g/mol, XLogP of 6.01, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecylsulfonyl-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 4681900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).