5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

C12H11N5 — CID 44825860

IUPAC5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCN1Cc2cnnn2-c2ccccc2C1C#N
InChIInChI=1S/C12H11N5/c1-16-8-9-7-14-15-17(9)11-5-3-2-4-10(11)12(16)6-13/h2-5,7,12H,8H2,1H3
InChIKeyLIFJDNKQUFWWDD-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.28
Rot. Bonds

About 5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (PubChem CID 44825860) has the molecular formula C12H11N5 and a molecular weight of 225.25 g/mol. Its IUPAC name is 5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
PubChem CID44825860
Molecular FormulaC12H11N5
Molecular Weight225.25 g/mol
Exact Mass225.10
IUPAC Name5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCN1Cc2cnnn2-c2ccccc2C1C#N
InChIInChI=1S/C12H11N5/c1-16-8-9-7-14-15-17(9)11-5-3-2-4-10(11)12(16)6-13/h2-5,7,12H,8H2,1H3
InChIKeyLIFJDNKQUFWWDD-UHFFFAOYSA-N
XLogP1.28
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The IUPAC name of 5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (CID 44825860) is 5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.
What is the SMILES notation for 5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The canonical SMILES for 5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is CN1Cc2cnnn2-c2ccccc2C1C#N.
What is the InChIKey of 5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The InChIKey is LIFJDNKQUFWWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5/c1-16-8-9-7-14-15-17(9)11-5-3-2-4-10(11)12(16)6-13/h2-5,7,12H,8H2,1H3.
What are the key properties of 5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is sourced from PubChem (CID 44825860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).