4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one

C28H31N3O2 — CID 67547500

IUPAC4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one
SMILESCCCCCCn1c(COC(c2ccccc2)(c2ccccc2)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C28H31N3O2/c1-2-3-4-14-21-31-26(29-30-27(31)32)22-33-28(23-15-8-5-9-16-23,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h5-13,15-20H,2-4,14,21-22H2,1H3,(H,30,32)
InChIKeyXBAXSSHBTIMVDY-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.66
Rot. Bonds11

About 4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one

4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one (PubChem CID 67547500) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one
PubChem CID67547500
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one
SMILESCCCCCCn1c(COC(c2ccccc2)(c2ccccc2)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C28H31N3O2/c1-2-3-4-14-21-31-26(29-30-27(31)32)22-33-28(23-15-8-5-9-16-23,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h5-13,15-20H,2-4,14,21-22H2,1H3,(H,30,32)
InChIKeyXBAXSSHBTIMVDY-UHFFFAOYSA-N
XLogP5.66
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one (CID 67547500) is 4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one is CCCCCCn1c(COC(c2ccccc2)(c2ccccc2)c2ccccc2)n[nH]c1=O.
What is the InChIKey of 4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is XBAXSSHBTIMVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-2-3-4-14-21-31-26(29-30-27(31)32)22-33-28(23-15-8-5-9-16-23,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h5-13,15-20H,2-4,14,21-22H2,1H3,(H,30,32).
What are the key properties of 4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one?
4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 441.58 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67547500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).