2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid

C22H20ClN5O4 — CID 169323963

IUPAC2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid
SMILESCc1ccc(-n2cc(Cl)nn2)c(N2CC(=O)N(C(Cc3ccccc3)C(=O)O)CC2=O)c1
InChIInChI=1S/C22H20ClN5O4/c1-14-7-8-16(28-11-19(23)24-25-28)17(9-14)26-12-21(30)27(13-20(26)29)18(22(31)32)10-15-5-3-2-4-6-15/h2-9,11,18H,10,12-13H2,1H3,(H,31,32)
InChIKeyTUCOVYWQZLURPA-UHFFFAOYSA-N
MW453.89 g/mol
LogP2.10
Rot. Bonds6

About 2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid

2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid (PubChem CID 169323963) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid
PubChem CID169323963
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC Name2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid
SMILESCc1ccc(-n2cc(Cl)nn2)c(N2CC(=O)N(C(Cc3ccccc3)C(=O)O)CC2=O)c1
InChIInChI=1S/C22H20ClN5O4/c1-14-7-8-16(28-11-19(23)24-25-28)17(9-14)26-12-21(30)27(13-20(26)29)18(22(31)32)10-15-5-3-2-4-6-15/h2-9,11,18H,10,12-13H2,1H3,(H,31,32)
InChIKeyTUCOVYWQZLURPA-UHFFFAOYSA-N
XLogP2.10
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid (CID 169323963) is 2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid is Cc1ccc(-n2cc(Cl)nn2)c(N2CC(=O)N(C(Cc3ccccc3)C(=O)O)CC2=O)c1.
What is the InChIKey of 2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid?
The InChIKey is TUCOVYWQZLURPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-14-7-8-16(28-11-19(23)24-25-28)17(9-14)26-12-21(30)27(13-20(26)29)18(22(31)32)10-15-5-3-2-4-6-15/h2-9,11,18H,10,12-13H2,1H3,(H,31,32).
What are the key properties of 2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid?
2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid has a molecular weight of 453.89 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorotriazol-1-yl)-5-methylphenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 169323963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).