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

C16H27N5O2 — CID 119067830

IUPAC1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(c2nnc(CN3CCOCC3)n2C)C1
InChIInChI=1S/C16H27N5O2/c1-3-15(22)21-6-4-5-13(11-21)16-18-17-14(19(16)2)12-20-7-9-23-10-8-20/h13H,3-12H2,1-2H3
InChIKeyLAUKVUASFXQQIH-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.76
Rot. Bonds4

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

1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 119067830) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID119067830
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(c2nnc(CN3CCOCC3)n2C)C1
InChIInChI=1S/C16H27N5O2/c1-3-15(22)21-6-4-5-13(11-21)16-18-17-14(19(16)2)12-20-7-9-23-10-8-20/h13H,3-12H2,1-2H3
InChIKeyLAUKVUASFXQQIH-UHFFFAOYSA-N
XLogP0.76
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 119067830) is 1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCCC(c2nnc(CN3CCOCC3)n2C)C1.
What is the InChIKey of 1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is LAUKVUASFXQQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-3-15(22)21-6-4-5-13(11-21)16-18-17-14(19(16)2)12-20-7-9-23-10-8-20/h13H,3-12H2,1-2H3.
What are the key properties of 1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 321.43 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119067830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).