(2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine

C17H24N4O — CID 70766365

IUPAC(2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine
SMILESCc1ccccc1-n1ncnc1CCN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H24N4O/c1-13-6-4-5-7-16(13)21-17(18-12-19-21)8-9-20-10-14(2)22-15(3)11-20/h4-7,12,14-15H,8-11H2,1-3H3/t14-,15+
InChIKeyITSYKAMUCIFDQO-GASCZTMLSA-N
MW300.41 g/mol
LogP2.23
Rot. Bonds4

About (2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine

(2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine (PubChem CID 70766365) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine
PubChem CID70766365
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine
SMILESCc1ccccc1-n1ncnc1CCN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H24N4O/c1-13-6-4-5-7-16(13)21-17(18-12-19-21)8-9-20-10-14(2)22-15(3)11-20/h4-7,12,14-15H,8-11H2,1-3H3/t14-,15+
InChIKeyITSYKAMUCIFDQO-GASCZTMLSA-N
XLogP2.23
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine (CID 70766365) is (2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine is Cc1ccccc1-n1ncnc1CCN1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
The InChIKey is ITSYKAMUCIFDQO-GASCZTMLSA-N. The full InChI is InChI=1S/C17H24N4O/c1-13-6-4-5-7-16(13)21-17(18-12-19-21)8-9-20-10-14(2)22-15(3)11-20/h4-7,12,14-15H,8-11H2,1-3H3/t14-,15+.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
(2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine has a molecular weight of 300.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-4-[2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]morpholine is sourced from PubChem (CID 70766365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).