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

C21H18ClN5 — CID 59837741

IUPACN-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccnc(Cl)c3)nnc2c1
InChIInChI=1S/C21H18ClN5/c1-12-5-4-6-13(2)19(12)15-9-14(3)20-17(10-15)26-27-21(25-20)24-16-7-8-23-18(22)11-16/h4-11H,1-3H3,(H,23,24,25,27)
InChIKeyLMHXMYGAZYFKOI-UHFFFAOYSA-N
MW375.86 g/mol
LogP5.41
Rot. Bonds3

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

N-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (PubChem CID 59837741) has the molecular formula C21H18ClN5 and a molecular weight of 375.86 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
PubChem CID59837741
Molecular FormulaC21H18ClN5
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC NameN-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccnc(Cl)c3)nnc2c1
InChIInChI=1S/C21H18ClN5/c1-12-5-4-6-13(2)19(12)15-9-14(3)20-17(10-15)26-27-21(25-20)24-16-7-8-23-18(22)11-16/h4-11H,1-3H3,(H,23,24,25,27)
InChIKeyLMHXMYGAZYFKOI-UHFFFAOYSA-N
XLogP5.41
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (CID 59837741) is N-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccnc(Cl)c3)nnc2c1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The InChIKey is LMHXMYGAZYFKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5/c1-12-5-4-6-13(2)19(12)15-9-14(3)20-17(10-15)26-27-21(25-20)24-16-7-8-23-18(22)11-16/h4-11H,1-3H3,(H,23,24,25,27).
What are the key properties of N-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
N-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine has a molecular weight of 375.86 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 59837741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).