(2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone

C17H23N5O2 — CID 56752871

IUPAC(2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCO[C@H](C(=O)N1CCN(CCn2cncn2)CC1)c1ccccc1
InChIInChI=1S/C17H23N5O2/c1-24-16(15-5-3-2-4-6-15)17(23)21-10-7-20(8-11-21)9-12-22-14-18-13-19-22/h2-6,13-14,16H,7-12H2,1H3/t16-/m0/s1
InChIKeyDIPNENBYKLUBTG-INIZCTEOSA-N
MW329.40 g/mol
LogP0.81
Rot. Bonds6

About (2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone

(2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone (PubChem CID 56752871) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
PubChem CID56752871
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCO[C@H](C(=O)N1CCN(CCn2cncn2)CC1)c1ccccc1
InChIInChI=1S/C17H23N5O2/c1-24-16(15-5-3-2-4-6-15)17(23)21-10-7-20(8-11-21)9-12-22-14-18-13-19-22/h2-6,13-14,16H,7-12H2,1H3/t16-/m0/s1
InChIKeyDIPNENBYKLUBTG-INIZCTEOSA-N
XLogP0.81
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of (2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone (CID 56752871) is (2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for (2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone is CO[C@H](C(=O)N1CCN(CCn2cncn2)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is DIPNENBYKLUBTG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-24-16(15-5-3-2-4-6-15)17(23)21-10-7-20(8-11-21)9-12-22-14-18-13-19-22/h2-6,13-14,16H,7-12H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone?
(2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 329.40 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-2-phenyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56752871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).