N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine

C22H19ClN4 — CID 11595922

IUPACN-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(Cl)c3)nnc2c1
InChIInChI=1S/C22H19ClN4/c1-13-6-4-7-14(2)20(13)16-10-15(3)21-19(11-16)26-27-22(25-21)24-18-9-5-8-17(23)12-18/h4-12H,1-3H3,(H,24,25,27)
InChIKeyMJHIDASBEUSGFA-UHFFFAOYSA-N
MW374.88 g/mol
LogP6.01
Rot. Bonds3

About N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine

N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (PubChem CID 11595922) has the molecular formula C22H19ClN4 and a molecular weight of 374.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
PubChem CID11595922
Molecular FormulaC22H19ClN4
Molecular Weight374.88 g/mol
Exact Mass374.13
IUPAC NameN-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(Cl)c3)nnc2c1
InChIInChI=1S/C22H19ClN4/c1-13-6-4-7-14(2)20(13)16-10-15(3)21-19(11-16)26-27-22(25-21)24-18-9-5-8-17(23)12-18/h4-12H,1-3H3,(H,24,25,27)
InChIKeyMJHIDASBEUSGFA-UHFFFAOYSA-N
XLogP6.01
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.88
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (CID 11595922) is N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(Cl)c3)nnc2c1.
What is the InChIKey of N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The InChIKey is MJHIDASBEUSGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4/c1-13-6-4-7-14(2)20(13)16-10-15(3)21-19(11-16)26-27-22(25-21)24-18-9-5-8-17(23)12-18/h4-12H,1-3H3,(H,24,25,27).
What are the key properties of N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine has a molecular weight of 374.88 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 11595922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).