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

C25H27N5OS — CID 59837629

IUPAC6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc1-c1sccc1C
InChIInChI=1S/C25H27N5OS/c1-17-9-14-32-24(17)21-16-23-22(15-18(21)2)27-25(29-28-23)26-19-5-7-20(8-6-19)31-13-12-30-10-3-4-11-30/h5-9,14-16H,3-4,10-13H2,1-2H3,(H,26,27,29)
InChIKeyHBZQYPONHIOCGX-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.59
Rot. Bonds7

About 6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine

6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (PubChem CID 59837629) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
PubChem CID59837629
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc1-c1sccc1C
InChIInChI=1S/C25H27N5OS/c1-17-9-14-32-24(17)21-16-23-22(15-18(21)2)27-25(29-28-23)26-19-5-7-20(8-6-19)31-13-12-30-10-3-4-11-30/h5-9,14-16H,3-4,10-13H2,1-2H3,(H,26,27,29)
InChIKeyHBZQYPONHIOCGX-UHFFFAOYSA-N
XLogP5.59
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of 6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (CID 59837629) is 6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is Cc1cc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc1-c1sccc1C.
What is the InChIKey of 6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is HBZQYPONHIOCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-17-9-14-32-24(17)21-16-23-22(15-18(21)2)27-25(29-28-23)26-19-5-7-20(8-6-19)31-13-12-30-10-3-4-11-30/h5-9,14-16H,3-4,10-13H2,1-2H3,(H,26,27,29).
What are the key properties of 6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 445.59 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(3-methylthiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 59837629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).