4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid

C19H26N4O6S — CID 648253

IUPAC4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCc1ccc(OCc2nnc(SCCN3CCOCC3)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H24N4O2S.C2H2O4/c1-14-3-5-15(6-4-14)23-13-16-18-19-17(20(16)2)24-12-9-21-7-10-22-11-8-21;3-1(4)2(5)6/h3-6H,7-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXFRWTVYNCXXDDH-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.28
Rot. Bonds7

About 4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid

4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (PubChem CID 648253) has the molecular formula C19H26N4O6S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
PubChem CID648253
Molecular FormulaC19H26N4O6S
Molecular Weight438.51 g/mol
Exact Mass438.16
IUPAC Name4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCc1ccc(OCc2nnc(SCCN3CCOCC3)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H24N4O2S.C2H2O4/c1-14-3-5-15(6-4-14)23-13-16-18-19-17(20(16)2)24-12-9-21-7-10-22-11-8-21;3-1(4)2(5)6/h3-6H,7-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXFRWTVYNCXXDDH-UHFFFAOYSA-N
XLogP1.28
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid with MolForge

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Related Compounds

4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
CID 171667825
4-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 3170203
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1154729
[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63315585
N-cyclohexyl-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 652146
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865042
3-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 8849001
N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3168874
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865041
3-[(4-fluorophenoxy)methyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633489
2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4770804

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The IUPAC name of 4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (CID 648253) is 4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The canonical SMILES for 4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is Cc1ccc(OCc2nnc(SCCN3CCOCC3)n2C)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The InChIKey is XFRWTVYNCXXDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.C2H2O4/c1-14-3-5-15(6-4-14)23-13-16-18-19-17(20(16)2)24-12-9-21-7-10-22-11-8-21;3-1(4)2(5)6/h3-6H,7-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid has a molecular weight of 438.51 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is sourced from PubChem (CID 648253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).