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

C30H25Cl2N3O3 — CID 101385094

IUPACmethyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NN(c3c(Cl)cc(C)cc3Cl)C(c3ccccc3)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H25Cl2N3O3/c1-19-17-25(31)27(26(32)18-19)35-29(21-7-5-4-6-8-21)34(23-13-15-24(37-2)16-14-23)28(33-35)20-9-11-22(12-10-20)30(36)38-3/h4-18,29H,1-3H3
InChIKeyHVBDTIFQCYYBFY-UHFFFAOYSA-N
MW546.45 g/mol
LogP7.48
Rot. Bonds6

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

methyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate (PubChem CID 101385094) has the molecular formula C30H25Cl2N3O3 and a molecular weight of 546.45 g/mol. Its IUPAC name is methyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate
PubChem CID101385094
Molecular FormulaC30H25Cl2N3O3
Molecular Weight546.45 g/mol
Exact Mass545.13
IUPAC Namemethyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NN(c3c(Cl)cc(C)cc3Cl)C(c3ccccc3)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H25Cl2N3O3/c1-19-17-25(31)27(26(32)18-19)35-29(21-7-5-4-6-8-21)34(23-13-15-24(37-2)16-14-23)28(33-35)20-9-11-22(12-10-20)30(36)38-3/h4-18,29H,1-3H3
InChIKeyHVBDTIFQCYYBFY-UHFFFAOYSA-N
XLogP7.48
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate
CID 101385088
(3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole
CID 27014026
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598445
4-[5-(4-methoxyphenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
CID 101241653
methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate
CID 126174117
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
4-[4-methoxycarbonyl-2-(4-methoxyphenyl)-5-methylimidazol-1-yl]benzoic acid
CID 45157100
methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665689
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 5-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-2-phenyl-2,4-dihydropyrimidine-6-carboxylate
CID 102223693
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate?
The IUPAC name of methyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate (CID 101385094) is methyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate is COC(=O)c1ccc(C2=NN(c3c(Cl)cc(C)cc3Cl)C(c3ccccc3)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate?
The InChIKey is HVBDTIFQCYYBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O3/c1-19-17-25(31)27(26(32)18-19)35-29(21-7-5-4-6-8-21)34(23-13-15-24(37-2)16-14-23)28(33-35)20-9-11-22(12-10-20)30(36)38-3/h4-18,29H,1-3H3.
What are the key properties of methyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate?
methyl 4-[2-(2,6-dichloro-4-methylphenyl)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate has a molecular weight of 546.45 g/mol, XLogP of 7.48, 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)-4-(4-methoxyphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]benzoate is sourced from PubChem (CID 101385094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).