1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine

C13H10N4O2 — CID 138381403

IUPAC1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
SMILESc1ccc2c(c1)Cn1c(nnc1-c1cnco1)CO2
InChIInChI=1S/C13H10N4O2/c1-2-4-10-9(3-1)6-17-12(7-18-10)15-16-13(17)11-5-14-8-19-11/h1-5,8H,6-7H2
InChIKeyDVKDAQUJMQTKSM-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.87
Rot. Bonds1

About 1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine

1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine (PubChem CID 138381403) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine.

Molecular Properties

Compound Name1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
PubChem CID138381403
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
SMILESc1ccc2c(c1)Cn1c(nnc1-c1cnco1)CO2
InChIInChI=1S/C13H10N4O2/c1-2-4-10-9(3-1)6-17-12(7-18-10)15-16-13(17)11-5-14-8-19-11/h1-5,8H,6-7H2
InChIKeyDVKDAQUJMQTKSM-UHFFFAOYSA-N
XLogP1.87
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine with MolForge

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Related Compounds

1-(3-methyl-1,2-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 138383072
1-methyl-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 164690562
1-(1-methylimidazol-2-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 138377665
1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 155910154
1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 138379011
benzene;5-phenyl-1,3-oxazole
CID 69095044
[4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone
CID 157012505
5-(3,4-dihydronaphthalen-2-yl)-1,3-oxazole
CID 119083765
1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
CID 138810152
1-(3,4-dihydro-2H-chromen-3-yl)-2-[3-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 165108124
N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
CID 166303515
5-(1-oxidopyridin-1-ium-2-yl)-1,3-oxazole
CID 59750255

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
The IUPAC name of 1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine (CID 138381403) is 1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine.
What is the SMILES notation for 1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
The canonical SMILES for 1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine is c1ccc2c(c1)Cn1c(nnc1-c1cnco1)CO2.
What is the InChIKey of 1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
The InChIKey is DVKDAQUJMQTKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c1-2-4-10-9(3-1)6-17-12(7-18-10)15-16-13(17)11-5-14-8-19-11/h1-5,8H,6-7H2.
What are the key properties of 1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine has a molecular weight of 254.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine is sourced from PubChem (CID 138381403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).