tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate

C24H24Cl2N4O5 — CID 23405834

IUPACtert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)c1=O
InChIInChI=1S/C24H24Cl2N4O5/c1-24(2,3)35-21(32)14-29-20(31)13-28-30(23(29)34)16-8-9-19(26)17(12-16)22(33)27-11-10-15-6-4-5-7-18(15)25/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,33)
InChIKeyJOPRAIUZVKEFMA-UHFFFAOYSA-N
MW519.39 g/mol
LogP3.02
Rot. Bonds7

About tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate

tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate (PubChem CID 23405834) has the molecular formula C24H24Cl2N4O5 and a molecular weight of 519.39 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate
PubChem CID23405834
Molecular FormulaC24H24Cl2N4O5
Molecular Weight519.39 g/mol
Exact Mass518.11
IUPAC Nametert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)c1=O
InChIInChI=1S/C24H24Cl2N4O5/c1-24(2,3)35-21(32)14-29-20(31)13-28-30(23(29)34)16-8-9-19(26)17(12-16)22(33)27-11-10-15-6-4-5-7-18(15)25/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,33)
InChIKeyJOPRAIUZVKEFMA-UHFFFAOYSA-N
XLogP3.02
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate (CID 23405834) is tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate is CC(C)(C)OC(=O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)c1=O.
What is the InChIKey of tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate?
The InChIKey is JOPRAIUZVKEFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O5/c1-24(2,3)35-21(32)14-29-20(31)13-28-30(23(29)34)16-8-9-19(26)17(12-16)22(33)27-11-10-15-6-4-5-7-18(15)25/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,33).
What are the key properties of tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate?
tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate has a molecular weight of 519.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate is sourced from PubChem (CID 23405834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).