7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen

C21H21N5 — CID 143121771

IUPAC7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccncc3)nnc2c1.[H][H]
InChIInChI=1S/C21H19N5.H2/c1-13-5-4-6-14(2)19(13)16-11-15(3)20-18(12-16)25-26-21(24-20)23-17-7-9-22-10-8-17;/h4-12H,1-3H3,(H,22,23,24,26);1H
InChIKeyLQRLKKGXNRVWRX-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.00
Rot. Bonds3

About 7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen

7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen (PubChem CID 143121771) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen.

Molecular Properties

Compound Name7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen
PubChem CID143121771
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccncc3)nnc2c1.[H][H]
InChIInChI=1S/C21H19N5.H2/c1-13-5-4-6-14(2)19(13)16-11-15(3)20-18(12-16)25-26-21(24-20)23-17-7-9-22-10-8-17;/h4-12H,1-3H3,(H,22,23,24,26);1H
InChIKeyLQRLKKGXNRVWRX-UHFFFAOYSA-N
XLogP5.00
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen?
The IUPAC name of 7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen (CID 143121771) is 7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen.
What is the SMILES notation for 7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen?
The canonical SMILES for 7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccncc3)nnc2c1.[H][H].
What is the InChIKey of 7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen?
The InChIKey is LQRLKKGXNRVWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5.H2/c1-13-5-4-6-14(2)19(13)16-11-15(3)20-18(12-16)25-26-21(24-20)23-17-7-9-22-10-8-17;/h4-12H,1-3H3,(H,22,23,24,26);1H.
What are the key properties of 7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen?
7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen has a molecular weight of 343.43 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen is sourced from PubChem (CID 143121771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).