4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one

C24H28N4O2 — CID 118723996

IUPAC4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESCCCCCc1ccc(-c2cn(CCCN3C(=O)COc4ccccc43)nn2)cc1
InChIInChI=1S/C24H28N4O2/c1-2-3-4-8-19-11-13-20(14-12-19)21-17-27(26-25-21)15-7-16-28-22-9-5-6-10-23(22)30-18-24(28)29/h5-6,9-14,17H,2-4,7-8,15-16,18H2,1H3
InChIKeyIYWMQBWDVHXIFV-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.49
Rot. Bonds9

About 4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one

4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one (PubChem CID 118723996) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one
PubChem CID118723996
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESCCCCCc1ccc(-c2cn(CCCN3C(=O)COc4ccccc43)nn2)cc1
InChIInChI=1S/C24H28N4O2/c1-2-3-4-8-19-11-13-20(14-12-19)21-17-27(26-25-21)15-7-16-28-22-9-5-6-10-23(22)30-18-24(28)29/h5-6,9-14,17H,2-4,7-8,15-16,18H2,1H3
InChIKeyIYWMQBWDVHXIFV-UHFFFAOYSA-N
XLogP4.49
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one (CID 118723996) is 4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one is CCCCCc1ccc(-c2cn(CCCN3C(=O)COc4ccccc43)nn2)cc1.
What is the InChIKey of 4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one?
The InChIKey is IYWMQBWDVHXIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-2-3-4-8-19-11-13-20(14-12-19)21-17-27(26-25-21)15-7-16-28-22-9-5-6-10-23(22)30-18-24(28)29/h5-6,9-14,17H,2-4,7-8,15-16,18H2,1H3.
What are the key properties of 4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one?
4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one has a molecular weight of 404.51 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 118723996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).