2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine

C11H11N3O — CID 11008969

IUPAC2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine
SMILESCc1nc2n(n1)-c1ccccc1OCC2
InChIInChI=1S/C11H11N3O/c1-8-12-11-6-7-15-10-5-3-2-4-9(10)14(11)13-8/h2-5H,6-7H2,1H3
InChIKeyOMQVYTOOFMGFGD-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.51
Rot. Bonds

About 2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine

2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine (PubChem CID 11008969) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine.

Molecular Properties

Compound Name2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine
PubChem CID11008969
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine
SMILESCc1nc2n(n1)-c1ccccc1OCC2
InChIInChI=1S/C11H11N3O/c1-8-12-11-6-7-15-10-5-3-2-4-9(10)14(11)13-8/h2-5H,6-7H2,1H3
InChIKeyOMQVYTOOFMGFGD-UHFFFAOYSA-N
XLogP1.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
CID 67050641
4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepine
CID 14687094
ethane;4-methyl-2,3-dihydro-1,4-benzoxazine
CID 142222866
7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine
CID 102471621
4-methyl-2,3-dihydro-1,4-benzoxazine;propane
CID 143401269
4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine
CID 166924420
4H-tetrazolo[5,1-c][1,4]benzoxazine
CID 14900504
N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
CID 51347752
2,3-dihydro-1-benzofuran;ethane
CID 54441538
4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine
CID 146777459
4H-pyrazolo[5,1-c][1,4]benzoxazine
CID 70287326
2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine
CID 10036097

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine?
The IUPAC name of 2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine (CID 11008969) is 2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine.
What is the SMILES notation for 2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine?
The canonical SMILES for 2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine is Cc1nc2n(n1)-c1ccccc1OCC2.
What is the InChIKey of 2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine?
The InChIKey is OMQVYTOOFMGFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-8-12-11-6-7-15-10-5-3-2-4-9(10)14(11)13-8/h2-5H,6-7H2,1H3.
What are the key properties of 2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine?
2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine has a molecular weight of 201.23 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine is sourced from PubChem (CID 11008969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).