3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one

C17H14N4O — CID 14942931

IUPAC3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one
SMILESCc1nnn2c1CN(c1ccccc1)C(=O)c1ccccc1-2
InChIInChI=1S/C17H14N4O/c1-12-16-11-20(13-7-3-2-4-8-13)17(22)14-9-5-6-10-15(14)21(16)19-18-12/h2-10H,11H2,1H3
InChIKeyLLKBJKVIYBFTOR-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.74
Rot. Bonds1

About 3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one

3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 14942931) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID14942931
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one
SMILESCc1nnn2c1CN(c1ccccc1)C(=O)c1ccccc1-2
InChIInChI=1S/C17H14N4O/c1-12-16-11-20(13-7-3-2-4-8-13)17(22)14-9-5-6-10-15(14)21(16)19-18-12/h2-10H,11H2,1H3
InChIKeyLLKBJKVIYBFTOR-UHFFFAOYSA-N
XLogP2.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one (CID 14942931) is 3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one is Cc1nnn2c1CN(c1ccccc1)C(=O)c1ccccc1-2.
What is the InChIKey of 3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is LLKBJKVIYBFTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-12-16-11-20(13-7-3-2-4-8-13)17(22)14-9-5-6-10-15(14)21(16)19-18-12/h2-10H,11H2,1H3.
What are the key properties of 3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one?
3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 290.33 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-4H-triazolo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 14942931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).