1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine

C16H13N3O2 — CID 22333258

IUPAC1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
SMILESCOc1ccc(-c2nnc3n2-c2ccccc2OC3)cc1
InChIInChI=1S/C16H13N3O2/c1-20-12-8-6-11(7-9-12)16-18-17-15-10-21-14-5-3-2-4-13(14)19(15)16/h2-9H,10H2,1H3
InChIKeyHBWIBJRNJVOQPF-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.84
Rot. Bonds2

About 1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine

1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine (PubChem CID 22333258) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
PubChem CID22333258
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
SMILESCOc1ccc(-c2nnc3n2-c2ccccc2OC3)cc1
InChIInChI=1S/C16H13N3O2/c1-20-12-8-6-11(7-9-12)16-18-17-15-10-21-14-5-3-2-4-13(14)19(15)16/h2-9H,10H2,1H3
InChIKeyHBWIBJRNJVOQPF-UHFFFAOYSA-N
XLogP2.84
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The IUPAC name of 1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine (CID 22333258) is 1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine is COc1ccc(-c2nnc3n2-c2ccccc2OC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The InChIKey is HBWIBJRNJVOQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-20-12-8-6-11(7-9-12)16-18-17-15-10-21-14-5-3-2-4-13(14)19(15)16/h2-9H,10H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine has a molecular weight of 279.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine is sourced from PubChem (CID 22333258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).