[2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone

C15H17ClN4OS — CID 123952279

IUPAC[2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1CSC(CCl)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C15H17ClN4OS/c1-11-10-22-12(8-16)9-19(11)15(21)13-4-2-3-5-14(13)20-17-6-7-18-20/h2-7,11-12H,8-10H2,1H3
InChIKeyUECDCYYWZIYFDP-UHFFFAOYSA-N
MW336.85 g/mol
LogP2.45
Rot. Bonds3

About [2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone

[2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 123952279) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is [2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID123952279
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name[2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1CSC(CCl)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C15H17ClN4OS/c1-11-10-22-12(8-16)9-19(11)15(21)13-4-2-3-5-14(13)20-17-6-7-18-20/h2-7,11-12H,8-10H2,1H3
InChIKeyUECDCYYWZIYFDP-UHFFFAOYSA-N
XLogP2.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-methyl-2-[(5-methyl-2-pyridinyl)oxymethyl]thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71526142
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 25124830
1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde
CID 145074287
[(2R,5R)-5-[(5-bromo-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71036863
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 78098657
[(2R,5R)-2-methyl-5-(quinolin-2-yloxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46188604
[5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123287194
[(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-5-methyl-1-oxo-1,4-thiazinan-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71526325
1-[2-(triazol-2-yl)phenyl]propan-1-one
CID 70794389
[(2R)-5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 144739519
[(2R,5R)-2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314646
[(2R,5R)-5-[[3-[(1S)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055212

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 123952279) is [2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone is CC1CSC(CCl)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is UECDCYYWZIYFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-11-10-22-12(8-16)9-19(11)15(21)13-4-2-3-5-14(13)20-17-6-7-18-20/h2-7,11-12H,8-10H2,1H3.
What are the key properties of [2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 336.85 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 123952279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).