tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate

C22H22N4O3 — CID 69313844

IUPACtert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)Cc2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C22H22N4O3/c1-22(2,3)29-20(28)14-25-16-11-7-8-12-17(16)26-18(13-19(25)27)23-24-21(26)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3
InChIKeyRAVUVOXGDQIKJK-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate

tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate (PubChem CID 69313844) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate
PubChem CID69313844
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nametert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)Cc2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C22H22N4O3/c1-22(2,3)29-20(28)14-25-16-11-7-8-12-17(16)26-18(13-19(25)27)23-24-21(26)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3
InChIKeyRAVUVOXGDQIKJK-UHFFFAOYSA-N
XLogP3.17
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate with MolForge

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Related Compounds

2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide
CID 58957944
tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
CID 143520690
tert-butyl 2-(2,3-dioxoindol-1-yl)acetate
CID 23517202
tert-butyl 2-[(4R)-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 125482450
tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate
CID 86614510
tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate
CID 143957858
tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 3398362
tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 139476155
tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 10477770
tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate
CID 54033420
tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate
CID 162069021
tert-butyl 2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40533877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate?
The IUPAC name of tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate (CID 69313844) is tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate is CC(C)(C)OC(=O)CN1C(=O)Cc2nnc(-c3ccccc3)n2-c2ccccc21.
What is the InChIKey of tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate?
The InChIKey is RAVUVOXGDQIKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-22(2,3)29-20(28)14-25-16-11-7-8-12-17(16)26-18(13-19(25)27)23-24-21(26)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate?
tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate has a molecular weight of 390.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate is sourced from PubChem (CID 69313844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).