4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile

C18H15N5 — CID 46902426

IUPAC4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2Cc3ccccc3-n3nncc3C2)cc1
InChIInChI=1S/C18H15N5/c19-9-14-5-7-15(8-6-14)11-22-12-16-3-1-2-4-18(16)23-17(13-22)10-20-21-23/h1-8,10H,11-13H2
InChIKeyUSQISFLHBLIIAH-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.65
Rot. Bonds2

About 4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile

4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile (PubChem CID 46902426) has the molecular formula C18H15N5 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile
PubChem CID46902426
Molecular FormulaC18H15N5
Molecular Weight301.35 g/mol
Exact Mass301.13
IUPAC Name4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2Cc3ccccc3-n3nncc3C2)cc1
InChIInChI=1S/C18H15N5/c19-9-14-5-7-15(8-6-14)11-22-12-16-3-1-2-4-18(16)23-17(13-22)10-20-21-23/h1-8,10H,11-13H2
InChIKeyUSQISFLHBLIIAH-UHFFFAOYSA-N
XLogP2.65
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10167292, Example 5
CID 126564471
4-[(4-Phenyl-1h-1,2,3-triazol-1-yl)methyl]benzonitrile
CID 11276968
4-phenyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,2,3,6-tetrahydropyridine
CID 44412458
5-[(2-Methylphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
CID 44825858
5-Methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
CID 44825860
9-bromo-5-(4-methylbenzyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
CID 51360878
8-(4-(trifluoromethyl)phenyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
CID 51360918
US10167292, Example 6
CID 126521430
5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
CID 44825489
5,6-Dimethyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
CID 44825492
5-Acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
CID 44825851
5-Methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
CID 44825861

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile?
The IUPAC name of 4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile (CID 46902426) is 4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile?
The canonical SMILES for 4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile is N#Cc1ccc(CN2Cc3ccccc3-n3nncc3C2)cc1.
What is the InChIKey of 4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile?
The InChIKey is USQISFLHBLIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5/c19-9-14-5-7-15(8-6-14)11-22-12-16-3-1-2-4-18(16)23-17(13-22)10-20-21-23/h1-8,10H,11-13H2.
What are the key properties of 4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile?
4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile has a molecular weight of 301.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylmethyl)benzonitrile is sourced from PubChem (CID 46902426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).