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

C19H31N5O2 — CID 70707810

IUPAC(E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one
SMILESCC/C=C/CC(=O)N1CCC(c2nnc(CN3CCOCC3)n2C)CC1
InChIInChI=1S/C19H31N5O2/c1-3-4-5-6-18(25)24-9-7-16(8-10-24)19-21-20-17(22(19)2)15-23-11-13-26-14-12-23/h4-5,16H,3,6-15H2,1-2H3/b5-4+
InChIKeyJEAZKBQCZLHMIU-SNAWJCMRSA-N
MW361.49 g/mol
LogP1.71
Rot. Bonds6

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

(E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one (PubChem CID 70707810) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one
PubChem CID70707810
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name(E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one
SMILESCC/C=C/CC(=O)N1CCC(c2nnc(CN3CCOCC3)n2C)CC1
InChIInChI=1S/C19H31N5O2/c1-3-4-5-6-18(25)24-9-7-16(8-10-24)19-21-20-17(22(19)2)15-23-11-13-26-14-12-23/h4-5,16H,3,6-15H2,1-2H3/b5-4+
InChIKeyJEAZKBQCZLHMIU-SNAWJCMRSA-N
XLogP1.71
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one?
The IUPAC name of (E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one (CID 70707810) is (E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one?
The canonical SMILES for (E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one is CC/C=C/CC(=O)N1CCC(c2nnc(CN3CCOCC3)n2C)CC1.
What is the InChIKey of (E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one?
The InChIKey is JEAZKBQCZLHMIU-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-3-4-5-6-18(25)24-9-7-16(8-10-24)19-21-20-17(22(19)2)15-23-11-13-26-14-12-23/h4-5,16H,3,6-15H2,1-2H3/b5-4+.
What are the key properties of (E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one?
(E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one has a molecular weight of 361.49 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one is sourced from PubChem (CID 70707810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).