ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate

C24H29N3O3 — CID 131990315

IUPACethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ncn(-c3ccc(OC(C)(C)C)cc3)n2)cc1C
InChIInChI=1S/C24H29N3O3/c1-6-29-22(28)14-9-18-7-8-19(15-17(18)2)23-25-16-27(26-23)20-10-12-21(13-11-20)30-24(3,4)5/h7-8,10-13,15-16H,6,9,14H2,1-5H3
InChIKeyBAYKUVUWWMRGOI-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.92
Rot. Bonds7

About ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate

ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate (PubChem CID 131990315) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
PubChem CID131990315
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Nameethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ncn(-c3ccc(OC(C)(C)C)cc3)n2)cc1C
InChIInChI=1S/C24H29N3O3/c1-6-29-22(28)14-9-18-7-8-19(15-17(18)2)23-25-16-27(26-23)20-10-12-21(13-11-20)30-24(3,4)5/h7-8,10-13,15-16H,6,9,14H2,1-5H3
InChIKeyBAYKUVUWWMRGOI-UHFFFAOYSA-N
XLogP4.92
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate
CID 90439624
ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670
ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate
CID 118652313
2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid
CID 161373359
1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
CID 149399658
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90443033
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
CID 90439638
3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
CID 159701220
ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90439633
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate (CID 131990315) is ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate is CCOC(=O)CCc1ccc(-c2ncn(-c3ccc(OC(C)(C)C)cc3)n2)cc1C.
What is the InChIKey of ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
The InChIKey is BAYKUVUWWMRGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-6-29-22(28)14-9-18-7-8-19(15-17(18)2)23-25-16-27(26-23)20-10-12-21(13-11-20)30-24(3,4)5/h7-8,10-13,15-16H,6,9,14H2,1-5H3.
What are the key properties of ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate has a molecular weight of 407.51 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 131990315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).