methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate

C15H17ClN4O3 — CID 51094789

IUPACmethyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CN2CCOC(c3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C15H17ClN4O3/c1-22-15(21)14-17-9-20(18-14)10-19-6-7-23-13(8-19)11-2-4-12(16)5-3-11/h2-5,9,13H,6-8,10H2,1H3
InChIKeyVDVBSUMBOMEODG-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.75
Rot. Bonds4

About methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 51094789) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate
PubChem CID51094789
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Namemethyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CN2CCOC(c3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C15H17ClN4O3/c1-22-15(21)14-17-9-20(18-14)10-19-6-7-23-13(8-19)11-2-4-12(16)5-3-11/h2-5,9,13H,6-8,10H2,1H3
InChIKeyVDVBSUMBOMEODG-UHFFFAOYSA-N
XLogP1.75
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

methyl 2-[4-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]phenoxy]acetate
CID 56878101
methyl 5-[(2R)-2-(4-chlorophenyl)morpholine-4-carbonyl]-1-methylpyrazole-3-carboxylate
CID 95217867
2-[4-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]phenoxy]acetamide
CID 95415223
2-[2-(4-chlorophenyl)morpholin-4-yl]-N-(4-methylphenyl)acetamide
CID 60516267
2-[4-(4-chlorophenoxy)phenyl]-4-ethylmorpholine
CID 142654768
1-(azepan-1-yl)-2-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]ethanone
CID 138994235
1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione
CID 60951251
2-[2-(4-chlorophenyl)morpholin-4-yl]ethanethial
CID 87766572
3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
CID 122034855
3-[2-[4-[3-(4-chlorophenyl)propoxy]phenyl]morpholin-4-yl]propanoyl chloride
CID 142765989
2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]ethyl morpholine-4-carboxylate
CID 92969335
[(2R)-2-(4-chlorophenyl)morpholin-4-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 95197408

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate (CID 51094789) is methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CN2CCOC(c3ccc(Cl)cc3)C2)n1.
What is the InChIKey of methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is VDVBSUMBOMEODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-22-15(21)14-17-9-20(18-14)10-19-6-7-23-13(8-19)11-2-4-12(16)5-3-11/h2-5,9,13H,6-8,10H2,1H3.
What are the key properties of methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 51094789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).