7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine

C26H26ClN5O — CID 24823073

IUPAC7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIInChI=1S/C26H26ClN5O/c1-18-16-19(22-6-2-3-7-23(22)27)17-24-25(18)29-26(31-30-24)28-20-8-10-21(11-9-20)33-15-14-32-12-4-5-13-32/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H,28,29,31)
InChIKeyNYEBJLYZEHKODB-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.87
Rot. Bonds7

About 7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine

7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (PubChem CID 24823073) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
PubChem CID24823073
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIInChI=1S/C26H26ClN5O/c1-18-16-19(22-6-2-3-7-23(22)27)17-24-25(18)29-26(31-30-24)28-20-8-10-21(11-9-20)33-15-14-32-12-4-5-13-32/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H,28,29,31)
InChIKeyNYEBJLYZEHKODB-UHFFFAOYSA-N
XLogP5.87
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of 7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (CID 24823073) is 7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is Cc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12.
What is the InChIKey of 7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is NYEBJLYZEHKODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-18-16-19(22-6-2-3-7-23(22)27)17-24-25(18)29-26(31-30-24)28-20-8-10-21(11-9-20)33-15-14-32-12-4-5-13-32/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H,28,29,31).
What are the key properties of 7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 459.98 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 24823073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).