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

C19H18N4O2 — CID 118723994

IUPAC4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C19H18N4O2/c24-19-14-25-18-10-5-4-9-17(18)23(19)12-6-11-22-13-16(20-21-22)15-7-2-1-3-8-15/h1-5,7-10,13H,6,11-12,14H2
InChIKeyOENBROFVLBORIJ-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.76
Rot. Bonds5

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

4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one (PubChem CID 118723994) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
PubChem CID118723994
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C19H18N4O2/c24-19-14-25-18-10-5-4-9-17(18)23(19)12-6-11-22-13-16(20-21-22)15-7-2-1-3-8-15/h1-5,7-10,13H,6,11-12,14H2
InChIKeyOENBROFVLBORIJ-UHFFFAOYSA-N
XLogP2.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one (CID 118723994) is 4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCn1cc(-c2ccccc2)nn1.
What is the InChIKey of 4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The InChIKey is OENBROFVLBORIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-19-14-25-18-10-5-4-9-17(18)23(19)12-6-11-22-13-16(20-21-22)15-7-2-1-3-8-15/h1-5,7-10,13H,6,11-12,14H2.
What are the key properties of 4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one has a molecular weight of 334.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 118723994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).