1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

C21H23N5O2 — CID 68687135

IUPAC1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESNc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C21H23N5O2/c22-16-8-6-7-15(13-16)20-23-21(25-24-20)18-11-4-5-12-26(18)19(27)14-28-17-9-2-1-3-10-17/h1-3,6-10,13,18H,4-5,11-12,14,22H2,(H,23,24,25)/t18-/m1/s1
InChIKeyVRJABBUTSONQCQ-GOSISDBHSA-N
MW377.45 g/mol
LogP3.19
Rot. Bonds5

About 1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 68687135) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID68687135
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESNc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C21H23N5O2/c22-16-8-6-7-15(13-16)20-23-21(25-24-20)18-11-4-5-12-26(18)19(27)14-28-17-9-2-1-3-10-17/h1-3,6-10,13,18H,4-5,11-12,14,22H2,(H,23,24,25)/t18-/m1/s1
InChIKeyVRJABBUTSONQCQ-GOSISDBHSA-N
XLogP3.19
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (CID 68687135) is 1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1.
What is the InChIKey of 1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is VRJABBUTSONQCQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-16-8-6-7-15(13-16)20-23-21(25-24-20)18-11-4-5-12-26(18)19(27)14-28-17-9-2-1-3-10-17/h1-3,6-10,13,18H,4-5,11-12,14,22H2,(H,23,24,25)/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 377.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 68687135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).