3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one

C25H22N4O — CID 51360916

IUPAC3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one
SMILESO=C(CCc1ccccc1)N1Cc2cc(-c3ccccc3)ccc2-n2nncc2C1
InChIInChI=1S/C25H22N4O/c30-25(14-11-19-7-3-1-4-8-19)28-17-22-15-21(20-9-5-2-6-10-20)12-13-24(22)29-23(18-28)16-26-27-29/h1-10,12-13,15-16H,11,14,17-18H2
InChIKeyXZJYBRNKYFTKBZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.41
Rot. Bonds4

About 3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one

3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one (PubChem CID 51360916) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one
PubChem CID51360916
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one
SMILESO=C(CCc1ccccc1)N1Cc2cc(-c3ccccc3)ccc2-n2nncc2C1
InChIInChI=1S/C25H22N4O/c30-25(14-11-19-7-3-1-4-8-19)28-17-22-15-21(20-9-5-2-6-10-20)12-13-24(22)29-23(18-28)16-26-27-29/h1-10,12-13,15-16H,11,14,17-18H2
InChIKeyXZJYBRNKYFTKBZ-UHFFFAOYSA-N
XLogP4.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
The IUPAC name of 3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one (CID 51360916) is 3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one.
What is the SMILES notation for 3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
The canonical SMILES for 3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one is O=C(CCc1ccccc1)N1Cc2cc(-c3ccccc3)ccc2-n2nncc2C1.
What is the InChIKey of 3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
The InChIKey is XZJYBRNKYFTKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c30-25(14-11-19-7-3-1-4-8-19)28-17-22-15-21(20-9-5-2-6-10-20)12-13-24(22)29-23(18-28)16-26-27-29/h1-10,12-13,15-16H,11,14,17-18H2.
What are the key properties of 3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one has a molecular weight of 394.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(8-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one is sourced from PubChem (CID 51360916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).