7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine

C26H25Cl2N5O — CID 11562302

IUPAC7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIInChI=1S/C26H25Cl2N5O/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)30-26(32-31-23)29-19-7-9-20(10-8-19)34-14-13-33-11-2-3-12-33/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,30,32)
InChIKeyOTTCBLPTHPBEEX-UHFFFAOYSA-N
MW494.43 g/mol
LogP6.53
Rot. Bonds7

About 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine

7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (PubChem CID 11562302) has the molecular formula C26H25Cl2N5O and a molecular weight of 494.43 g/mol. Its IUPAC name is 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
PubChem CID11562302
Molecular FormulaC26H25Cl2N5O
Molecular Weight494.43 g/mol
Exact Mass493.14
IUPAC Name7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIInChI=1S/C26H25Cl2N5O/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)30-26(32-31-23)29-19-7-9-20(10-8-19)34-14-13-33-11-2-3-12-33/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,30,32)
InChIKeyOTTCBLPTHPBEEX-UHFFFAOYSA-N
XLogP6.53
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (CID 11562302) is 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12.
What is the InChIKey of 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is OTTCBLPTHPBEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)30-26(32-31-23)29-19-7-9-20(10-8-19)34-14-13-33-11-2-3-12-33/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,30,32).
What are the key properties of 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 494.43 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichlorophenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 11562302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).