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

C17H29N5O — CID 70761158

IUPAC1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2nnc(CN3CCCCC3)n2C)CC1
InChIInChI=1S/C17H29N5O/c1-3-16(23)22-11-7-14(8-12-22)17-19-18-15(20(17)2)13-21-9-5-4-6-10-21/h14H,3-13H2,1-2H3
InChIKeyZUONXXZKHHGRDD-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.92
Rot. Bonds4

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

1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 70761158) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID70761158
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2nnc(CN3CCCCC3)n2C)CC1
InChIInChI=1S/C17H29N5O/c1-3-16(23)22-11-7-14(8-12-22)17-19-18-15(20(17)2)13-21-9-5-4-6-10-21/h14H,3-13H2,1-2H3
InChIKeyZUONXXZKHHGRDD-UHFFFAOYSA-N
XLogP1.92
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 70761158) is 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 1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(c2nnc(CN3CCCCC3)n2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is ZUONXXZKHHGRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-3-16(23)22-11-7-14(8-12-22)17-19-18-15(20(17)2)13-21-9-5-4-6-10-21/h14H,3-13H2,1-2H3.
What are the key properties of 1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
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 319.45 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 70761158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).