4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol

C28H33ClN6O — CID 11533505

IUPAC4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol
SMILESCCN(CC)CCN(C)Cc1ccc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cc1
InChIInChI=1S/C28H33ClN6O/c1-5-35(6-2)14-13-34(4)18-20-7-9-22(10-8-20)30-28-31-27-19(3)15-21(16-26(27)32-33-28)24-17-23(36)11-12-25(24)29/h7-12,15-17,36H,5-6,13-14,18H2,1-4H3,(H,30,31,33)
InChIKeyKLRTZDQJGONMMK-UHFFFAOYSA-N
MW505.07 g/mol
LogP5.88
Rot. Bonds10

About 4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol

4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol (PubChem CID 11533505) has the molecular formula C28H33ClN6O and a molecular weight of 505.07 g/mol. Its IUPAC name is 4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol
PubChem CID11533505
Molecular FormulaC28H33ClN6O
Molecular Weight505.07 g/mol
Exact Mass504.24
IUPAC Name4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol
SMILESCCN(CC)CCN(C)Cc1ccc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cc1
InChIInChI=1S/C28H33ClN6O/c1-5-35(6-2)14-13-34(4)18-20-7-9-22(10-8-20)30-28-31-27-19(3)15-21(16-26(27)32-33-28)24-17-23(36)11-12-25(24)29/h7-12,15-17,36H,5-6,13-14,18H2,1-4H3,(H,30,31,33)
InChIKeyKLRTZDQJGONMMK-UHFFFAOYSA-N
XLogP5.88
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.07
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol?
The IUPAC name of 4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol (CID 11533505) is 4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol.
What is the SMILES notation for 4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol?
The canonical SMILES for 4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol is CCN(CC)CCN(C)Cc1ccc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cc1.
What is the InChIKey of 4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol?
The InChIKey is KLRTZDQJGONMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O/c1-5-35(6-2)14-13-34(4)18-20-7-9-22(10-8-20)30-28-31-27-19(3)15-21(16-26(27)32-33-28)24-17-23(36)11-12-25(24)29/h7-12,15-17,36H,5-6,13-14,18H2,1-4H3,(H,30,31,33).
What are the key properties of 4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol?
4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol has a molecular weight of 505.07 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-[4-[[2-(diethylamino)ethyl-methylamino]methyl]anilino]-5-methyl-1,2,4-benzotriazin-7-yl]phenol is sourced from PubChem (CID 11533505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).