[4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C18H23N5O2 — CID 46988352

IUPAC[4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESC=C(C)COc1cccc(CN2CCN(C(=O)c3ncn[nH]3)CC2)c1
InChIInChI=1S/C18H23N5O2/c1-14(2)12-25-16-5-3-4-15(10-16)11-22-6-8-23(9-7-22)18(24)17-19-13-20-21-17/h3-5,10,13H,1,6-9,11-12H2,2H3,(H,19,20,21)
InChIKeyWFZBYQUNBLQWBL-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.72
Rot. Bonds6

About [4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 46988352) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID46988352
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESC=C(C)COc1cccc(CN2CCN(C(=O)c3ncn[nH]3)CC2)c1
InChIInChI=1S/C18H23N5O2/c1-14(2)12-25-16-5-3-4-15(10-16)11-22-6-8-23(9-7-22)18(24)17-19-13-20-21-17/h3-5,10,13H,1,6-9,11-12H2,2H3,(H,19,20,21)
InChIKeyWFZBYQUNBLQWBL-UHFFFAOYSA-N
XLogP1.72
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 46988352) is [4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is C=C(C)COc1cccc(CN2CCN(C(=O)c3ncn[nH]3)CC2)c1.
What is the InChIKey of [4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is WFZBYQUNBLQWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-14(2)12-25-16-5-3-4-15(10-16)11-22-6-8-23(9-7-22)18(24)17-19-13-20-21-17/h3-5,10,13H,1,6-9,11-12H2,2H3,(H,19,20,21).
What are the key properties of [4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 341.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(2-methylprop-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 46988352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).