3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

C19H33N5O — CID 70709357

IUPAC3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC(c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C19H33N5O/c1-15(2)12-18(25)24-11-7-8-16(13-24)19-21-20-17(22(19)3)14-23-9-5-4-6-10-23/h15-16H,4-14H2,1-3H3
InChIKeyWOQWLQHWMONTNG-UHFFFAOYSA-N
MW347.51 g/mol
LogP2.55
Rot. Bonds5

About 3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (PubChem CID 70709357) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
PubChem CID70709357
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC(c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C19H33N5O/c1-15(2)12-18(25)24-11-7-8-16(13-24)19-21-20-17(22(19)3)14-23-9-5-4-6-10-23/h15-16H,4-14H2,1-3H3
InChIKeyWOQWLQHWMONTNG-UHFFFAOYSA-N
XLogP2.55
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (CID 70709357) is 3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCCC(c2nnc(CN3CCCCC3)n2C)C1.
What is the InChIKey of 3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The InChIKey is WOQWLQHWMONTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-15(2)12-18(25)24-11-7-8-16(13-24)19-21-20-17(22(19)3)14-23-9-5-4-6-10-23/h15-16H,4-14H2,1-3H3.
What are the key properties of 3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one has a molecular weight of 347.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 70709357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).