3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

C17H23N5O2 — CID 70765358

IUPAC3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
SMILESCn1cnnc1CCC(=O)N1CCCC(OCc2cccnc2)C1
InChIInChI=1S/C17H23N5O2/c1-21-13-19-20-16(21)6-7-17(23)22-9-3-5-15(11-22)24-12-14-4-2-8-18-10-14/h2,4,8,10,13,15H,3,5-7,9,11-12H2,1H3
InChIKeyFUMKXMZEJRZKOT-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.35
Rot. Bonds6

About 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one (PubChem CID 70765358) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
PubChem CID70765358
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
SMILESCn1cnnc1CCC(=O)N1CCCC(OCc2cccnc2)C1
InChIInChI=1S/C17H23N5O2/c1-21-13-19-20-16(21)6-7-17(23)22-9-3-5-15(11-22)24-12-14-4-2-8-18-10-14/h2,4,8,10,13,15H,3,5-7,9,11-12H2,1H3
InChIKeyFUMKXMZEJRZKOT-UHFFFAOYSA-N
XLogP1.35
TPSA73.14 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 ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one (CID 70765358) is 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one is Cn1cnnc1CCC(=O)N1CCCC(OCc2cccnc2)C1.
What is the InChIKey of 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one?
The InChIKey is FUMKXMZEJRZKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-21-13-19-20-16(21)6-7-17(23)22-9-3-5-15(11-22)24-12-14-4-2-8-18-10-14/h2,4,8,10,13,15H,3,5-7,9,11-12H2,1H3.
What are the key properties of 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one?
3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one has a molecular weight of 329.40 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70765358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).