5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole

C19H25N5O — CID 91843257

IUPAC5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole
SMILESCCC1=NOC(CN2CCc3nnc(Cc4ccccc4)n3CC2)C1
InChIInChI=1S/C19H25N5O/c1-2-16-13-17(25-22-16)14-23-9-8-18-20-21-19(24(18)11-10-23)12-15-6-4-3-5-7-15/h3-7,17H,2,8-14H2,1H3
InChIKeyUAGLJUXOEXDRLE-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.28
Rot. Bonds5

About 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole

5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole (PubChem CID 91843257) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole
PubChem CID91843257
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole
SMILESCCC1=NOC(CN2CCc3nnc(Cc4ccccc4)n3CC2)C1
InChIInChI=1S/C19H25N5O/c1-2-16-13-17(25-22-16)14-23-9-8-18-20-21-19(24(18)11-10-23)12-15-6-4-3-5-7-15/h3-7,17H,2,8-14H2,1H3
InChIKeyUAGLJUXOEXDRLE-UHFFFAOYSA-N
XLogP2.28
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole (CID 91843257) is 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole is CCC1=NOC(CN2CCc3nnc(Cc4ccccc4)n3CC2)C1.
What is the InChIKey of 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole?
The InChIKey is UAGLJUXOEXDRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-2-16-13-17(25-22-16)14-23-9-8-18-20-21-19(24(18)11-10-23)12-15-6-4-3-5-7-15/h3-7,17H,2,8-14H2,1H3.
What are the key properties of 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole?
5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole has a molecular weight of 339.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 91843257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).