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

C17H29N5O2 — CID 70741819

IUPAC3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(CN2CCCCC2)nnc1C1CCN(C(=O)CCO)CC1
InChIInChI=1S/C17H29N5O2/c1-20-15(13-21-8-3-2-4-9-21)18-19-17(20)14-5-10-22(11-6-14)16(24)7-12-23/h14,23H,2-13H2,1H3
InChIKeyIRYVTUZXLPOEQO-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.89
Rot. Bonds5

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

3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 70741819) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID70741819
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(CN2CCCCC2)nnc1C1CCN(C(=O)CCO)CC1
InChIInChI=1S/C17H29N5O2/c1-20-15(13-21-8-3-2-4-9-21)18-19-17(20)14-5-10-22(11-6-14)16(24)7-12-23/h14,23H,2-13H2,1H3
InChIKeyIRYVTUZXLPOEQO-UHFFFAOYSA-N
XLogP0.89
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 70741819) is 3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is Cn1c(CN2CCCCC2)nnc1C1CCN(C(=O)CCO)CC1.
What is the InChIKey of 3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is IRYVTUZXLPOEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-20-15(13-21-8-3-2-4-9-21)18-19-17(20)14-5-10-22(11-6-14)16(24)7-12-23/h14,23H,2-13H2,1H3.
What are the key properties of 3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 335.45 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70741819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).