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

C26H27N5O — CID 24823072

IUPAC5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc(-c2ccccc2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIInChI=1S/C26H27N5O/c1-19-17-21(20-7-3-2-4-8-20)18-24-25(19)28-26(30-29-24)27-22-9-11-23(12-10-22)32-16-15-31-13-5-6-14-31/h2-4,7-12,17-18H,5-6,13-16H2,1H3,(H,27,28,30)
InChIKeyZUMICAGHFTUJTI-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.22
Rot. Bonds7

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

5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (PubChem CID 24823072) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
PubChem CID24823072
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc(-c2ccccc2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIInChI=1S/C26H27N5O/c1-19-17-21(20-7-3-2-4-8-20)18-24-25(19)28-26(30-29-24)27-22-9-11-23(12-10-22)32-16-15-31-13-5-6-14-31/h2-4,7-12,17-18H,5-6,13-16H2,1H3,(H,27,28,30)
InChIKeyZUMICAGHFTUJTI-UHFFFAOYSA-N
XLogP5.22
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of 5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (CID 24823072) is 5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is Cc1cc(-c2ccccc2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12.
What is the InChIKey of 5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is ZUMICAGHFTUJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-19-17-21(20-7-3-2-4-8-20)18-24-25(19)28-26(30-29-24)27-22-9-11-23(12-10-22)32-16-15-31-13-5-6-14-31/h2-4,7-12,17-18H,5-6,13-16H2,1H3,(H,27,28,30).
What are the key properties of 5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 425.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 24823072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).