ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate

C21H23N3O2 — CID 90439624

IUPACethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate
SMILESCCOC(=O)CC(C)c1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H23N3O2/c1-4-26-20(25)13-16(3)17-7-9-18(10-8-17)21-22-14-24(23-21)19-11-5-15(2)6-12-19/h5-12,14,16H,4,13H2,1-3H3
InChIKeyMQEHJRZHFXTKQG-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.30
Rot. Bonds6

About ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate

ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate (PubChem CID 90439624) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate
PubChem CID90439624
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Nameethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate
SMILESCCOC(=O)CC(C)c1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H23N3O2/c1-4-26-20(25)13-16(3)17-7-9-18(10-8-17)21-22-14-24(23-21)19-11-5-15(2)6-12-19/h5-12,14,16H,4,13H2,1-3H3
InChIKeyMQEHJRZHFXTKQG-UHFFFAOYSA-N
XLogP4.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
CID 90439626
ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90439633
N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide
CID 149344512
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
ethyl 3-[2-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
CID 131990315
propan-2-yl (3R)-3-(4-methylphenyl)butanoate
CID 101090137
ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate
CID 118652313
tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90439618
ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90443033
tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
CID 90439638

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate?
The IUPAC name of ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate (CID 90439624) is ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate.
What is the SMILES notation for ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate?
The canonical SMILES for ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate is CCOC(=O)CC(C)c1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate?
The InChIKey is MQEHJRZHFXTKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-26-20(25)13-16(3)17-7-9-18(10-8-17)21-22-14-24(23-21)19-11-5-15(2)6-12-19/h5-12,14,16H,4,13H2,1-3H3.
What are the key properties of ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate?
ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate has a molecular weight of 349.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate is sourced from PubChem (CID 90439624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).