(2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine

C12H20N4O — CID 95978876

IUPAC(2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
SMILESCC(C)=CCN1CCO[C@H](Cn2cncn2)C1
InChIInChI=1S/C12H20N4O/c1-11(2)3-4-15-5-6-17-12(7-15)8-16-10-13-9-14-16/h3,9-10,12H,4-8H2,1-2H3/t12-/m0/s1
InChIKeyKKUPEIWZXIRVGE-LBPRGKRZSA-N
MW236.32 g/mol
LogP0.95
Rot. Bonds4

About (2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine

(2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine (PubChem CID 95978876) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is (2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine.

Molecular Properties

Compound Name(2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
PubChem CID95978876
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name(2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
SMILESCC(C)=CCN1CCO[C@H](Cn2cncn2)C1
InChIInChI=1S/C12H20N4O/c1-11(2)3-4-15-5-6-17-12(7-15)8-16-10-13-9-14-16/h3,9-10,12H,4-8H2,1-2H3/t12-/m0/s1
InChIKeyKKUPEIWZXIRVGE-LBPRGKRZSA-N
XLogP0.95
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95348630
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 100843690
(2R)-1-(4-methylpiperidin-1-yl)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 95610468
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
4-[(1-methylimidazol-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 75369872
2-(bromomethyl)-4-(3-methylbut-2-enyl)morpholine
CID 107901151
(1S)-1-(4-fluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanol
CID 95329376
(2R)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95346647
N-methyl-N-[(1R)-1-phenylethyl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 100843546
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone
CID 98761733
(2S)-4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95978882

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The IUPAC name of (2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine (CID 95978876) is (2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine.
What is the SMILES notation for (2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The canonical SMILES for (2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine is CC(C)=CCN1CCO[C@H](Cn2cncn2)C1.
What is the InChIKey of (2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The InChIKey is KKUPEIWZXIRVGE-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20N4O/c1-11(2)3-4-15-5-6-17-12(7-15)8-16-10-13-9-14-16/h3,9-10,12H,4-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
(2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine has a molecular weight of 236.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine is sourced from PubChem (CID 95978876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).