methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate

C25H31N3O4 — CID 135992968

IUPACmethyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(CCCc2nn(Cc3ccc(C)c(C)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C25H31N3O4/c1-17-9-10-20(15-18(17)2)16-28-24(30)26-22(27-28)8-6-7-19-11-13-21(14-12-19)32-25(3,4)23(29)31-5/h9-15H,6-8,16H2,1-5H3,(H,26,27,30)
InChIKeyJJTLJUHHMGCQFG-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.74
Rot. Bonds9

About methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate

methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate (PubChem CID 135992968) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
PubChem CID135992968
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Namemethyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(CCCc2nn(Cc3ccc(C)c(C)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C25H31N3O4/c1-17-9-10-20(15-18(17)2)16-28-24(30)26-22(27-28)8-6-7-19-11-13-21(14-12-19)32-25(3,4)23(29)31-5/h9-15H,6-8,16H2,1-5H3,(H,26,27,30)
InChIKeyJJTLJUHHMGCQFG-UHFFFAOYSA-N
XLogP3.74
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate (CID 135992968) is methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1ccc(CCCc2nn(Cc3ccc(C)c(C)c3)c(=O)[nH]2)cc1.
What is the InChIKey of methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?
The InChIKey is JJTLJUHHMGCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17-9-10-20(15-18(17)2)16-28-24(30)26-22(27-28)8-6-7-19-11-13-21(14-12-19)32-25(3,4)23(29)31-5/h9-15H,6-8,16H2,1-5H3,(H,26,27,30).
What are the key properties of methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?
methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate has a molecular weight of 437.54 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 135992968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).