7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one

C19H18N4O4 — CID 72877617

IUPAC7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3nc(COc4ccccc4)nn3CCO)ccc2N1
InChIInChI=1S/C19H18N4O4/c24-9-8-23-19(13-6-7-15-16(10-13)27-12-18(25)20-15)21-17(22-23)11-26-14-4-2-1-3-5-14/h1-7,10,24H,8-9,11-12H2,(H,20,25)
InChIKeyOHZRAYFCSQBMCE-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.85
Rot. Bonds6

About 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one

7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 72877617) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one
PubChem CID72877617
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3nc(COc4ccccc4)nn3CCO)ccc2N1
InChIInChI=1S/C19H18N4O4/c24-9-8-23-19(13-6-7-15-16(10-13)27-12-18(25)20-15)21-17(22-23)11-26-14-4-2-1-3-5-14/h1-7,10,24H,8-9,11-12H2,(H,20,25)
InChIKeyOHZRAYFCSQBMCE-UHFFFAOYSA-N
XLogP1.85
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one (CID 72877617) is 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(-c3nc(COc4ccccc4)nn3CCO)ccc2N1.
What is the InChIKey of 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OHZRAYFCSQBMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c24-9-8-23-19(13-6-7-15-16(10-13)27-12-18(25)20-15)21-17(22-23)11-26-14-4-2-1-3-5-14/h1-7,10,24H,8-9,11-12H2,(H,20,25).
What are the key properties of 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one?
7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 366.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 72877617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).