(2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine

C15H20ClN5O — CID 136585106

IUPAC(2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(Cc2cn(Cc3ccncc3Cl)nn2)C[C@H](C)O1
InChIInChI=1S/C15H20ClN5O/c1-11-6-20(7-12(2)22-11)9-14-10-21(19-18-14)8-13-3-4-17-5-15(13)16/h3-5,10-12H,6-9H2,1-2H3/t11-,12+
InChIKeyKHESYRIAVUGOCE-TXEJJXNPSA-N
MW321.81 g/mol
LogP1.98
Rot. Bonds4

About (2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine

(2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine (PubChem CID 136585106) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is (2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine
PubChem CID136585106
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name(2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(Cc2cn(Cc3ccncc3Cl)nn2)C[C@H](C)O1
InChIInChI=1S/C15H20ClN5O/c1-11-6-20(7-12(2)22-11)9-14-10-21(19-18-14)8-13-3-4-17-5-15(13)16/h3-5,10-12H,6-9H2,1-2H3/t11-,12+
InChIKeyKHESYRIAVUGOCE-TXEJJXNPSA-N
XLogP1.98
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine (CID 136585106) is (2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine is C[C@@H]1CN(Cc2cn(Cc3ccncc3Cl)nn2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine?
The InChIKey is KHESYRIAVUGOCE-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H20ClN5O/c1-11-6-20(7-12(2)22-11)9-14-10-21(19-18-14)8-13-3-4-17-5-15(13)16/h3-5,10-12H,6-9H2,1-2H3/t11-,12+.
What are the key properties of (2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine?
(2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine has a molecular weight of 321.81 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 136585106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).