5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

C20H17N5O — CID 44825855

IUPAC5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESN#CC1c2ccccc2-n2nncc2CN1C(=O)CCc1ccccc1
InChIInChI=1S/C20H17N5O/c21-12-19-17-8-4-5-9-18(17)25-16(13-22-23-25)14-24(19)20(26)11-10-15-6-2-1-3-7-15/h1-9,13,19H,10-11,14H2
InChIKeyZVDHJTOJCFOUKX-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.81
Rot. Bonds3

About 5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (PubChem CID 44825855) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
PubChem CID44825855
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESN#CC1c2ccccc2-n2nncc2CN1C(=O)CCc1ccccc1
InChIInChI=1S/C20H17N5O/c21-12-19-17-8-4-5-9-18(17)25-16(13-22-23-25)14-24(19)20(26)11-10-15-6-2-1-3-7-15/h1-9,13,19H,10-11,14H2
InChIKeyZVDHJTOJCFOUKX-UHFFFAOYSA-N
XLogP2.81
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The IUPAC name of 5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (CID 44825855) is 5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.
What is the SMILES notation for 5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The canonical SMILES for 5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is N#CC1c2ccccc2-n2nncc2CN1C(=O)CCc1ccccc1.
What is the InChIKey of 5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The InChIKey is ZVDHJTOJCFOUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c21-12-19-17-8-4-5-9-18(17)25-16(13-22-23-25)14-24(19)20(26)11-10-15-6-2-1-3-7-15/h1-9,13,19H,10-11,14H2.
What are the key properties of 5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile has a molecular weight of 343.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylpropanoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is sourced from PubChem (CID 44825855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).