5-benzhydryl-1,2,5-triazepane-3,7-dione

C17H17N3O2 — CID 22769787

IUPAC5-benzhydryl-1,2,5-triazepane-3,7-dione
SMILESO=C1CN(C(c2ccccc2)c2ccccc2)CC(=O)NN1
InChIInChI=1S/C17H17N3O2/c21-15-11-20(12-16(22)19-18-15)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H,18,21)(H,19,22)
InChIKeyJFLMHANCGZRKDG-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.24
Rot. Bonds3

About 5-benzhydryl-1,2,5-triazepane-3,7-dione

5-benzhydryl-1,2,5-triazepane-3,7-dione (PubChem CID 22769787) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-benzhydryl-1,2,5-triazepane-3,7-dione.

Molecular Properties

Compound Name5-benzhydryl-1,2,5-triazepane-3,7-dione
PubChem CID22769787
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name5-benzhydryl-1,2,5-triazepane-3,7-dione
SMILESO=C1CN(C(c2ccccc2)c2ccccc2)CC(=O)NN1
InChIInChI=1S/C17H17N3O2/c21-15-11-20(12-16(22)19-18-15)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H,18,21)(H,19,22)
InChIKeyJFLMHANCGZRKDG-UHFFFAOYSA-N
XLogP1.24
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzhydryl-1,2,5-triazepane-3,7-dione?
The IUPAC name of 5-benzhydryl-1,2,5-triazepane-3,7-dione (CID 22769787) is 5-benzhydryl-1,2,5-triazepane-3,7-dione.
What is the SMILES notation for 5-benzhydryl-1,2,5-triazepane-3,7-dione?
The canonical SMILES for 5-benzhydryl-1,2,5-triazepane-3,7-dione is O=C1CN(C(c2ccccc2)c2ccccc2)CC(=O)NN1.
What is the InChIKey of 5-benzhydryl-1,2,5-triazepane-3,7-dione?
The InChIKey is JFLMHANCGZRKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-15-11-20(12-16(22)19-18-15)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H,18,21)(H,19,22).
What are the key properties of 5-benzhydryl-1,2,5-triazepane-3,7-dione?
5-benzhydryl-1,2,5-triazepane-3,7-dione has a molecular weight of 295.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydryl-1,2,5-triazepane-3,7-dione is sourced from PubChem (CID 22769787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).