[4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone

C25H23ClN6O2 — CID 171348671

IUPAC[4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESCc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIInChI=1S/C25H23ClN6O2/c1-15-12-17(20-14-18(26)4-7-22(20)33)13-21-23(15)29-25(31-30-21)28-19-5-2-16(3-6-19)24(34)32-10-8-27-9-11-32/h2-7,12-14,27,33H,8-11H2,1H3,(H,28,29,31)
InChIKeyBBSWOZYEQBJUFW-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.15
Rot. Bonds4

About [4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone

[4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone (PubChem CID 171348671) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is [4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone
PubChem CID171348671
Molecular FormulaC25H23ClN6O2
Molecular Weight474.95 g/mol
Exact Mass474.16
IUPAC Name[4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESCc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIInChI=1S/C25H23ClN6O2/c1-15-12-17(20-14-18(26)4-7-22(20)33)13-21-23(15)29-25(31-30-21)28-19-5-2-16(3-6-19)24(34)32-10-8-27-9-11-32/h2-7,12-14,27,33H,8-11H2,1H3,(H,28,29,31)
InChIKeyBBSWOZYEQBJUFW-UHFFFAOYSA-N
XLogP4.15
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone (CID 171348671) is [4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone is Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12.
What is the InChIKey of [4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone?
The InChIKey is BBSWOZYEQBJUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-15-12-17(20-14-18(26)4-7-22(20)33)13-21-23(15)29-25(31-30-21)28-19-5-2-16(3-6-19)24(34)32-10-8-27-9-11-32/h2-7,12-14,27,33H,8-11H2,1H3,(H,28,29,31).
What are the key properties of [4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone?
[4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone has a molecular weight of 474.95 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 171348671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).