4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid

C22H23N5O4 — CID 68689267

IUPAC4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid
SMILESCN1CCN(C(=O)COc2ccccc2)[C@@H](c2nc(-c3ccc(C(=O)O)cc3)n[nH]2)C1
InChIInChI=1S/C22H23N5O4/c1-26-11-12-27(19(28)14-31-17-5-3-2-4-6-17)18(13-26)21-23-20(24-25-21)15-7-9-16(10-8-15)22(29)30/h2-10,18H,11-14H2,1H3,(H,29,30)(H,23,24,25)/t18-/m1/s1
InChIKeyBGZGHZCAHYIBLY-GOSISDBHSA-N
MW421.46 g/mol
LogP2.06
Rot. Bonds6

About 4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid

4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid (PubChem CID 68689267) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid
PubChem CID68689267
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid
SMILESCN1CCN(C(=O)COc2ccccc2)[C@@H](c2nc(-c3ccc(C(=O)O)cc3)n[nH]2)C1
InChIInChI=1S/C22H23N5O4/c1-26-11-12-27(19(28)14-31-17-5-3-2-4-6-17)18(13-26)21-23-20(24-25-21)15-7-9-16(10-8-15)22(29)30/h2-10,18H,11-14H2,1H3,(H,29,30)(H,23,24,25)/t18-/m1/s1
InChIKeyBGZGHZCAHYIBLY-GOSISDBHSA-N
XLogP2.06
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone
CID 68689004
1-[(2R)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689661
1-[(2R)-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68688978
2-phenoxy-1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 68687362
1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68687172
1-(2,4-dimethylpiperazin-1-yl)-2-phenoxyethanone
CID 110707763
1-[(2R)-2-[3-(2,3-dihydro-1H-indol-6-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 69263763
N-[[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methyl]acetamide
CID 118738128
2-(3-acetylphenoxy)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 55394267
N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 69029082
4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
CID 25117748
1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine
CID 69029166

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid (CID 68689267) is 4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid is CN1CCN(C(=O)COc2ccccc2)[C@@H](c2nc(-c3ccc(C(=O)O)cc3)n[nH]2)C1.
What is the InChIKey of 4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid?
The InChIKey is BGZGHZCAHYIBLY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-26-11-12-27(19(28)14-31-17-5-3-2-4-6-17)18(13-26)21-23-20(24-25-21)15-7-9-16(10-8-15)22(29)30/h2-10,18H,11-14H2,1H3,(H,29,30)(H,23,24,25)/t18-/m1/s1.
What are the key properties of 4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid?
4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid has a molecular weight of 421.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid is sourced from PubChem (CID 68689267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).