1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone

C17H29N5O2 — CID 139018323

IUPAC1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone
SMILESCC(C)C1CN(C)CCN1C(=O)Cc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C17H29N5O2/c1-12(2)14-11-21(3)6-7-22(14)16(23)10-15-18-17(20-19-15)13-4-8-24-9-5-13/h12-14H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyGSOQYAXLHWWVSW-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.04
Rot. Bonds4

About 1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone

1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone (PubChem CID 139018323) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone
PubChem CID139018323
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone
SMILESCC(C)C1CN(C)CCN1C(=O)Cc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C17H29N5O2/c1-12(2)14-11-21(3)6-7-22(14)16(23)10-15-18-17(20-19-15)13-4-8-24-9-5-13/h12-14H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyGSOQYAXLHWWVSW-UHFFFAOYSA-N
XLogP1.04
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone (CID 139018323) is 1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone is CC(C)C1CN(C)CCN1C(=O)Cc1nc(C2CCOCC2)n[nH]1.
What is the InChIKey of 1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is GSOQYAXLHWWVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-12(2)14-11-21(3)6-7-22(14)16(23)10-15-18-17(20-19-15)13-4-8-24-9-5-13/h12-14H,4-11H2,1-3H3,(H,18,19,20).
What are the key properties of 1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone?
1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 335.45 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 139018323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).