benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone

C24H23N5O2 — CID 118721886

IUPACbenzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1nnc2ccccc21
InChIInChI=1S/C24H23N5O2/c30-24(29-23-12-5-4-11-22(23)25-26-29)28-15-13-27(14-16-28)18-19-7-6-10-21(17-19)31-20-8-2-1-3-9-20/h1-12,17H,13-16,18H2
InChIKeyJUHJGIJJCBPJTA-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.01
Rot. Bonds4

About benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone

benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 118721886) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID118721886
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Namebenzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1nnc2ccccc21
InChIInChI=1S/C24H23N5O2/c30-24(29-23-12-5-4-11-22(23)25-26-29)28-15-13-27(14-16-28)18-19-7-6-10-21(17-19)31-20-8-2-1-3-9-20/h1-12,17H,13-16,18H2
InChIKeyJUHJGIJJCBPJTA-UHFFFAOYSA-N
XLogP4.01
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone (CID 118721886) is benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone is O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is JUHJGIJJCBPJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c30-24(29-23-12-5-4-11-22(23)25-26-29)28-15-13-27(14-16-28)18-19-7-6-10-21(17-19)31-20-8-2-1-3-9-20/h1-12,17H,13-16,18H2.
What are the key properties of benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 413.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118721886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).