5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

C19H17N5 — CID 44825858

IUPAC5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCc1ccccc1CN1Cc2cnnn2-c2ccccc2C1C#N
InChIInChI=1S/C19H17N5/c1-14-6-2-3-7-15(14)12-23-13-16-11-21-22-24(16)18-9-5-4-8-17(18)19(23)10-20/h2-9,11,19H,12-13H2,1H3
InChIKeyDCLTWJBVRRJKNJ-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.16
Rot. Bonds2

About 5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (PubChem CID 44825858) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
PubChem CID44825858
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCc1ccccc1CN1Cc2cnnn2-c2ccccc2C1C#N
InChIInChI=1S/C19H17N5/c1-14-6-2-3-7-15(14)12-23-13-16-11-21-22-24(16)18-9-5-4-8-17(18)19(23)10-20/h2-9,11,19H,12-13H2,1H3
InChIKeyDCLTWJBVRRJKNJ-UHFFFAOYSA-N
XLogP3.16
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The IUPAC name of 5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (CID 44825858) is 5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.
What is the SMILES notation for 5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The canonical SMILES for 5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is Cc1ccccc1CN1Cc2cnnn2-c2ccccc2C1C#N.
What is the InChIKey of 5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The InChIKey is DCLTWJBVRRJKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-14-6-2-3-7-15(14)12-23-13-16-11-21-22-24(16)18-9-5-4-8-17(18)19(23)10-20/h2-9,11,19H,12-13H2,1H3.
What are the key properties of 5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile has a molecular weight of 315.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is sourced from PubChem (CID 44825858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).