4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol

C25H23Cl2N5O2 — CID 11620222

IUPAC4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol
SMILESOc1ccc(Cl)c(-c2cc3nnc(Nc4ccc(OCCN5CCCC5)cc4)nc3cc2Cl)c1
InChIInChI=1S/C25H23Cl2N5O2/c26-21-8-5-17(33)13-19(21)20-14-24-23(15-22(20)27)29-25(31-30-24)28-16-3-6-18(7-4-16)34-12-11-32-9-1-2-10-32/h3-8,13-15,33H,1-2,9-12H2,(H,28,29,31)
InChIKeyOEBNJHICOROOFD-UHFFFAOYSA-N
MW496.40 g/mol
LogP5.92
Rot. Bonds7

About 4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol

4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol (PubChem CID 11620222) has the molecular formula C25H23Cl2N5O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol
PubChem CID11620222
Molecular FormulaC25H23Cl2N5O2
Molecular Weight496.40 g/mol
Exact Mass495.12
IUPAC Name4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol
SMILESOc1ccc(Cl)c(-c2cc3nnc(Nc4ccc(OCCN5CCCC5)cc4)nc3cc2Cl)c1
InChIInChI=1S/C25H23Cl2N5O2/c26-21-8-5-17(33)13-19(21)20-14-24-23(15-22(20)27)29-25(31-30-24)28-16-3-6-18(7-4-16)34-12-11-32-9-1-2-10-32/h3-8,13-15,33H,1-2,9-12H2,(H,28,29,31)
InChIKeyOEBNJHICOROOFD-UHFFFAOYSA-N
XLogP5.92
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate
CID 24823233
N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 23661629
4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 68984683
4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 11526872
[4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 11569389
3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol
CID 46178431
4-chloro-3-[2-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
CID 54755443
[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-methylpropanoate
CID 143121631
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide;4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-[[7-(2-fluoro-3-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-[[7-(2-fluoro-6-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-fluoro-3-[6-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol
CID 161186704
5-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598
1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one
CID 46831215

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The IUPAC name of 4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol (CID 11620222) is 4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol.
What is the SMILES notation for 4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The canonical SMILES for 4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol is Oc1ccc(Cl)c(-c2cc3nnc(Nc4ccc(OCCN5CCCC5)cc4)nc3cc2Cl)c1.
What is the InChIKey of 4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The InChIKey is OEBNJHICOROOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2/c26-21-8-5-17(33)13-19(21)20-14-24-23(15-22(20)27)29-25(31-30-24)28-16-3-6-18(7-4-16)34-12-11-32-9-1-2-10-32/h3-8,13-15,33H,1-2,9-12H2,(H,28,29,31).
What are the key properties of 4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol?
4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol has a molecular weight of 496.40 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol is sourced from PubChem (CID 11620222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).