2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole

C12H12N4 — CID 14202176

IUPAC2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole
SMILESCC1=CC(C)=Nc2nc3ccccc3n2N1
InChIInChI=1S/C12H12N4/c1-8-7-9(2)15-16-11-6-4-3-5-10(11)14-12(16)13-8/h3-7,15H,1-2H3
InChIKeyRLKRGQPNNAQRME-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.59
Rot. Bonds

About 2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole

2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole (PubChem CID 14202176) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole.

Molecular Properties

Compound Name2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole
PubChem CID14202176
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole
SMILESCC1=CC(C)=Nc2nc3ccccc3n2N1
InChIInChI=1S/C12H12N4/c1-8-7-9(2)15-16-11-6-4-3-5-10(11)14-12(16)13-8/h3-7,15H,1-2H3
InChIKeyRLKRGQPNNAQRME-UHFFFAOYSA-N
XLogP2.59
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole?
The IUPAC name of 2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole (CID 14202176) is 2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole.
What is the SMILES notation for 2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole?
The canonical SMILES for 2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole is CC1=CC(C)=Nc2nc3ccccc3n2N1.
What is the InChIKey of 2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole?
The InChIKey is RLKRGQPNNAQRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-8-7-9(2)15-16-11-6-4-3-5-10(11)14-12(16)13-8/h3-7,15H,1-2H3.
What are the key properties of 2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole?
2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole has a molecular weight of 212.26 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1H-[1,2,4]triazepino[2,3-a]benzimidazole is sourced from PubChem (CID 14202176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).