(2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine

C17H30N4O — CID 129332459

IUPAC(2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
SMILESC[C@H]1CC(CCN2CCO[C@H](c3nncn3C)C2)C[C@H](C)C1
InChIInChI=1S/C17H30N4O/c1-13-8-14(2)10-15(9-13)4-5-21-6-7-22-16(11-21)17-19-18-12-20(17)3/h12-16H,4-11H2,1-3H3/t13-,14-,16+/m1/s1
InChIKeyDJQKSURFAIPQKG-FMKPAKJESA-N
MW306.45 g/mol
LogP2.65
Rot. Bonds4

About (2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine

(2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine (PubChem CID 129332459) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is (2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
PubChem CID129332459
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name(2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
SMILESC[C@H]1CC(CCN2CCO[C@H](c3nncn3C)C2)C[C@H](C)C1
InChIInChI=1S/C17H30N4O/c1-13-8-14(2)10-15(9-13)4-5-21-6-7-22-16(11-21)17-19-18-12-20(17)3/h12-16H,4-11H2,1-3H3/t13-,14-,16+/m1/s1
InChIKeyDJQKSURFAIPQKG-FMKPAKJESA-N
XLogP2.65
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-(3-methylbut-2-enyl)-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129331001
(2S)-4-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129338250
(2R)-4-[(5-ethylfuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129336988
(2R)-4-[3-(2,6-dimethylphenoxy)propyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129342344
4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile
CID 128997059
(2S)-2-(4-methyl-1,2,4-triazol-3-yl)-4-(quinolin-2-ylmethyl)morpholine
CID 129341152
(2R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129335905
4-[2-(4-methoxyphenyl)propyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129007338
(2R)-4-[(7-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129337844
(2S)-4-[(6-fluoroquinolin-8-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129342775
4-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 128996806
4-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 128991953

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine?
The IUPAC name of (2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine (CID 129332459) is (2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine.
What is the SMILES notation for (2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine?
The canonical SMILES for (2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine is C[C@H]1CC(CCN2CCO[C@H](c3nncn3C)C2)C[C@H](C)C1.
What is the InChIKey of (2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine?
The InChIKey is DJQKSURFAIPQKG-FMKPAKJESA-N. The full InChI is InChI=1S/C17H30N4O/c1-13-8-14(2)10-15(9-13)4-5-21-6-7-22-16(11-21)17-19-18-12-20(17)3/h12-16H,4-11H2,1-3H3/t13-,14-,16+/m1/s1.
What are the key properties of (2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine?
(2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine has a molecular weight of 306.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine is sourced from PubChem (CID 129332459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).