methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate

C30H24Cl2FN3O3 — CID 101385088

IUPACmethyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NN(c3c(Cl)cc(C)cc3Cl)C(c3ccc(F)cc3)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H24Cl2FN3O3/c1-18-16-25(31)27(26(32)17-18)36-29(20-8-10-22(33)11-9-20)35(23-12-14-24(38-2)15-13-23)28(34-36)19-4-6-21(7-5-19)30(37)39-3/h4-17,29H,1-3H3
InChIKeyQNZZRLWYYPWKPH-UHFFFAOYSA-N
MW564.44 g/mol
LogP7.62
Rot. Bonds6

About methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate

methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate (PubChem CID 101385088) has the molecular formula C30H24Cl2FN3O3 and a molecular weight of 564.44 g/mol. Its IUPAC name is methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate
PubChem CID101385088
Molecular FormulaC30H24Cl2FN3O3
Molecular Weight564.44 g/mol
Exact Mass563.12
IUPAC Namemethyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NN(c3c(Cl)cc(C)cc3Cl)C(c3ccc(F)cc3)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H24Cl2FN3O3/c1-18-16-25(31)27(26(32)17-18)36-29(20-8-10-22(33)11-9-20)35(23-12-14-24(38-2)15-13-23)28(34-36)19-4-6-21(7-5-19)30(37)39-3/h4-17,29H,1-3H3
InChIKeyQNZZRLWYYPWKPH-UHFFFAOYSA-N
XLogP7.62
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate with MolForge

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Related Compounds

methyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate
CID 101385094
(3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole
CID 27014026
methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
CID 134102141
(3R)-2-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7482196
methyl 2-(4-chlorophenyl)-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 44722916
CID 170307924
CID 170307924
methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 30845007
(4-methoxycarbonylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648192
methyl 4-[[2-chloro-6-(4-fluorophenoxy)-4-pyridinyl]oxy]benzoate
CID 155783124
2-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3144804
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676797
1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732470

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate?
The IUPAC name of methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate (CID 101385088) is methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate is COC(=O)c1ccc(C2=NN(c3c(Cl)cc(C)cc3Cl)C(c3ccc(F)cc3)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate?
The InChIKey is QNZZRLWYYPWKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2FN3O3/c1-18-16-25(31)27(26(32)17-18)36-29(20-8-10-22(33)11-9-20)35(23-12-14-24(38-2)15-13-23)28(34-36)19-4-6-21(7-5-19)30(37)39-3/h4-17,29H,1-3H3.
What are the key properties of methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate?
methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate has a molecular weight of 564.44 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate is sourced from PubChem (CID 101385088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).