1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one

C15H15N3O — CID 71577147

IUPAC1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one
SMILESCN1CN(c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C15H15N3O/c1-17-11-18(12-7-3-2-4-8-12)16-15(19)13-9-5-6-10-14(13)17/h2-10H,11H2,1H3,(H,16,19)
InChIKeyQVDGBJNWUHOFBI-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.25
Rot. Bonds1

About 1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one

1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one (PubChem CID 71577147) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one.

Molecular Properties

Compound Name1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one
PubChem CID71577147
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one
SMILESCN1CN(c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C15H15N3O/c1-17-11-18(12-7-3-2-4-8-12)16-15(19)13-9-5-6-10-14(13)17/h2-10H,11H2,1H3,(H,16,19)
InChIKeyQVDGBJNWUHOFBI-UHFFFAOYSA-N
XLogP2.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one?
The IUPAC name of 1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one (CID 71577147) is 1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one.
What is the SMILES notation for 1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one?
The canonical SMILES for 1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one is CN1CN(c2ccccc2)NC(=O)c2ccccc21.
What is the InChIKey of 1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one?
The InChIKey is QVDGBJNWUHOFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-17-11-18(12-7-3-2-4-8-12)16-15(19)13-9-5-6-10-14(13)17/h2-10H,11H2,1H3,(H,16,19).
What are the key properties of 1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one?
1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one has a molecular weight of 253.31 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-2,4-dihydro-1,3,4-benzotriazepin-5-one is sourced from PubChem (CID 71577147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).