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

C20H20N4O2 — CID 118723995

IUPAC4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2cn(CCCN3C(=O)COc4ccccc43)nn2)cc1
InChIInChI=1S/C20H20N4O2/c1-15-7-9-16(10-8-15)17-13-23(22-21-17)11-4-12-24-18-5-2-3-6-19(18)26-14-20(24)25/h2-3,5-10,13H,4,11-12,14H2,1H3
InChIKeyAQQPYVYRMUBWAG-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.07
Rot. Bonds5

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

4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one (PubChem CID 118723995) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one
PubChem CID118723995
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2cn(CCCN3C(=O)COc4ccccc43)nn2)cc1
InChIInChI=1S/C20H20N4O2/c1-15-7-9-16(10-8-15)17-13-23(22-21-17)11-4-12-24-18-5-2-3-6-19(18)26-14-20(24)25/h2-3,5-10,13H,4,11-12,14H2,1H3
InChIKeyAQQPYVYRMUBWAG-UHFFFAOYSA-N
XLogP3.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one (CID 118723995) is 4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one is Cc1ccc(-c2cn(CCCN3C(=O)COc4ccccc43)nn2)cc1.
What is the InChIKey of 4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one?
The InChIKey is AQQPYVYRMUBWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-15-7-9-16(10-8-15)17-13-23(22-21-17)11-4-12-24-18-5-2-3-6-19(18)26-14-20(24)25/h2-3,5-10,13H,4,11-12,14H2,1H3.
What are the key properties of 4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one?
4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one has a molecular weight of 348.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 118723995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).