4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine

C17H31N5O — CID 124872517

IUPAC4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine
SMILESCC(C)(C)n1ncnc1CN1CCC[C@H](CN2CCOCC2)C1
InChIInChI=1S/C17H31N5O/c1-17(2,3)22-16(18-14-19-22)13-21-6-4-5-15(12-21)11-20-7-9-23-10-8-20/h14-15H,4-13H2,1-3H3/t15-/m1/s1
InChIKeyVTTUHQVRSCFJCV-OAHLLOKOSA-N
MW321.47 g/mol
LogP1.58
Rot. Bonds4

About 4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine

4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine (PubChem CID 124872517) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine
PubChem CID124872517
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine
SMILESCC(C)(C)n1ncnc1CN1CCC[C@H](CN2CCOCC2)C1
InChIInChI=1S/C17H31N5O/c1-17(2,3)22-16(18-14-19-22)13-21-6-4-5-15(12-21)11-20-7-9-23-10-8-20/h14-15H,4-13H2,1-3H3/t15-/m1/s1
InChIKeyVTTUHQVRSCFJCV-OAHLLOKOSA-N
XLogP1.58
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine with MolForge

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Related Compounds

4-{[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine
CID 70704629
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 71892915
3-[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine
CID 73439203
N,N-dimethyl-1-{4-methyl-5-[1-(morpholin-4-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine
CID 70714255
4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95896823
(2S)-2-(2-methylpropyl)-4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]morpholine
CID 164635083
4-({4-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70716883
4-[[4-methyl-5-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 95860948
4-[[4-methyl-5-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 95860949
(3S)-1-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 129612410
(3R)-1-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 129612412
1-(2-Methoxyethyl)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 131905368

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine?
The IUPAC name of 4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine (CID 124872517) is 4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine is CC(C)(C)n1ncnc1CN1CCC[C@H](CN2CCOCC2)C1.
What is the InChIKey of 4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine?
The InChIKey is VTTUHQVRSCFJCV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H31N5O/c1-17(2,3)22-16(18-14-19-22)13-21-6-4-5-15(12-21)11-20-7-9-23-10-8-20/h14-15H,4-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine?
4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine has a molecular weight of 321.47 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]morpholine is sourced from PubChem (CID 124872517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).