5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

C14H13N5O — CID 44825489

IUPAC5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCC(=O)N1Cc2cnnn2-c2ccccc2C1(C)C#N
InChIInChI=1S/C14H13N5O/c1-10(20)18-8-11-7-16-17-19(11)13-6-4-3-5-12(13)14(18,2)9-15/h3-7H,8H2,1-2H3
InChIKeyNKSRLDJRWJZBAB-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.37
Rot. Bonds

About 5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (PubChem CID 44825489) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
PubChem CID44825489
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCC(=O)N1Cc2cnnn2-c2ccccc2C1(C)C#N
InChIInChI=1S/C14H13N5O/c1-10(20)18-8-11-7-16-17-19(11)13-6-4-3-5-12(13)14(18,2)9-15/h3-7H,8H2,1-2H3
InChIKeyNKSRLDJRWJZBAB-UHFFFAOYSA-N
XLogP1.37
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (CID 44825489) is 5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is CC(=O)N1Cc2cnnn2-c2ccccc2C1(C)C#N.
What is the InChIKey of 5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The InChIKey is NKSRLDJRWJZBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-10(20)18-8-11-7-16-17-19(11)13-6-4-3-5-12(13)14(18,2)9-15/h3-7H,8H2,1-2H3.
What are the key properties of 5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile has a molecular weight of 267.29 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is sourced from PubChem (CID 44825489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).