(2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine

C16H20N4O — CID 95348630

IUPAC(2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
SMILESC(=C/c1ccccc1)\CN1CCO[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H20N4O/c1-2-5-15(6-3-1)7-4-8-19-9-10-21-16(11-19)12-20-14-17-13-18-20/h1-7,13-14,16H,8-12H2/b7-4+/t16-/m0/s1
InChIKeyYLYQQBUAXVLGCM-RRGWEWPQSA-N
MW284.36 g/mol
LogP1.69
Rot. Bonds5

About (2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine

(2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine (PubChem CID 95348630) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine.

Molecular Properties

Compound Name(2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
PubChem CID95348630
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
SMILESC(=C/c1ccccc1)\CN1CCO[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H20N4O/c1-2-5-15(6-3-1)7-4-8-19-9-10-21-16(11-19)12-20-14-17-13-18-20/h1-7,13-14,16H,8-12H2/b7-4+/t16-/m0/s1
InChIKeyYLYQQBUAXVLGCM-RRGWEWPQSA-N
XLogP1.69
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[(Z)-3-phenylprop-2-enyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 98172915
(2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95978876
2-phenyl-1-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 56780681
(2S)-2-phenyl-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 95610148
(2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95978871
4-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 154748031
N-methyl-N-[(1R)-1-phenylethyl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 100843546
2-methyl-4-(3-phenylprop-2-enyl)morpholine
CID 165349535
methyl 2-[4-[(E)-3-phenylprop-2-enyl]morpholin-2-yl]acetate
CID 75361746
1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 56802826
2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole
CID 95347992
2-[3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole
CID 95347991

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The IUPAC name of (2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine (CID 95348630) is (2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine.
What is the SMILES notation for (2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The canonical SMILES for (2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine is C(=C/c1ccccc1)\CN1CCO[C@H](Cn2cncn2)C1.
What is the InChIKey of (2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The InChIKey is YLYQQBUAXVLGCM-RRGWEWPQSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-5-15(6-3-1)7-4-8-19-9-10-21-16(11-19)12-20-14-17-13-18-20/h1-7,13-14,16H,8-12H2/b7-4+/t16-/m0/s1.
What are the key properties of (2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine?
(2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine has a molecular weight of 284.36 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine is sourced from PubChem (CID 95348630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).