cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone

C17H20N4O — CID 46902388

IUPACcyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone
SMILESO=C(C1CCCCC1)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C17H20N4O/c22-17(13-6-2-1-3-7-13)20-11-14-8-4-5-9-16(14)21-15(12-20)10-18-19-21/h4-5,8-10,13H,1-3,6-7,11-12H2
InChIKeyJMRHOCVPFVTEAN-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.69
Rot. Bonds1

About cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone

cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone (PubChem CID 46902388) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Namecyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone
PubChem CID46902388
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Namecyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone
SMILESO=C(C1CCCCC1)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C17H20N4O/c22-17(13-6-2-1-3-7-13)20-11-14-8-4-5-9-16(14)21-15(12-20)10-18-19-21/h4-5,8-10,13H,1-3,6-7,11-12H2
InChIKeyJMRHOCVPFVTEAN-UHFFFAOYSA-N
XLogP2.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone?
The IUPAC name of cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone (CID 46902388) is cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone.
What is the SMILES notation for cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone?
The canonical SMILES for cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone is O=C(C1CCCCC1)N1Cc2ccccc2-n2nncc2C1.
What is the InChIKey of cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone?
The InChIKey is JMRHOCVPFVTEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c22-17(13-6-2-1-3-7-13)20-11-14-8-4-5-9-16(14)21-15(12-20)10-18-19-21/h4-5,8-10,13H,1-3,6-7,11-12H2.
What are the key properties of cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone?
cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone has a molecular weight of 296.37 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)methanone is sourced from PubChem (CID 46902388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).