4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C55H39Cl4F12N9O16 — CID 162232303

IUPAC4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(Cl)c(OC(F)(F)F)c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc(Cl)c(OC(F)(F)F)c2)cc1.O=C(O)c1[nH]nnc1Oc1ccc(Cl)c(OC(F)(F)F)c1.Oc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N3O5.C18H13ClF3N3O5.C10H5ClF3N3O4.C7H4ClF3O2/c1-3-30-19(28)17-18(27(26-25-17)11-12-4-6-13(29-2)7-5-12)31-14-8-9-15(21)16(10-14)32-20(22,23)24;1-28-11-4-2-10(3-5-11)9-25-16(15(17(26)27)23-24-25)29-12-6-7-13(19)14(8-12)30-18(20,21)22;11-5-2-1-4(3-6(5)21-10(12,13)14)20-8-7(9(18)19)15-17-16-8;8-5-2-1-4(12)3-6(5)13-7(9,10)11/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,26,27);1-3H,(H,18,19)(H,15,16,17);1-3,12H
InChIKeyZVPAHZZKWSVORC-UHFFFAOYSA-N
MW1451.75 g/mol
LogP15.02
Rot. Bonds20

About 4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 162232303) has the molecular formula C55H39Cl4F12N9O16 and a molecular weight of 1451.75 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID162232303
Molecular FormulaC55H39Cl4F12N9O16
Molecular Weight1451.75 g/mol
Exact Mass1449.11
IUPAC Name4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(Cl)c(OC(F)(F)F)c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc(Cl)c(OC(F)(F)F)c2)cc1.O=C(O)c1[nH]nnc1Oc1ccc(Cl)c(OC(F)(F)F)c1.Oc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N3O5.C18H13ClF3N3O5.C10H5ClF3N3O4.C7H4ClF3O2/c1-3-30-19(28)17-18(27(26-25-17)11-12-4-6-13(29-2)7-5-12)31-14-8-9-15(21)16(10-14)32-20(22,23)24;1-28-11-4-2-10(3-5-11)9-25-16(15(17(26)27)23-24-25)29-12-6-7-13(19)14(8-12)30-18(20,21)22;11-5-2-1-4(3-6(5)21-10(12,13)14)20-8-7(9(18)19)15-17-16-8;8-5-2-1-4(12)3-6(5)13-7(9,10)11/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,26,27);1-3H,(H,18,19)(H,15,16,17);1-3,12H
InChIKeyZVPAHZZKWSVORC-UHFFFAOYSA-N
XLogP15.02
TPSA307.19 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.75
LogP ≤ 515.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate with MolForge

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Related Compounds

3,4-difluorophenol;5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid;ethyl 5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 160888205
2,5-dichlorophenol;5-(2,5-dichlorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(2,5-dichlorophenoxy)-1H-triazole-5-carboxylic acid;ethyl 5-(2,5-dichlorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 159542284
1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 161440493
1-[2-chloro-5-(trifluoromethoxy)phenyl]-4-methylpiperidine;5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 159857065
(3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate
CID 160979126
4-bromo-1-chloro-2-cyclobutyloxybenzene;5-bromo-2-chlorophenol;4-chloro-3-cyclobutyloxyphenol;4-(4-chloro-3-cyclobutyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(4-chloro-3-cyclobutyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclobutanol;ethyl 5-(4-chloro-3-cyclobutyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-(4-chloro-3-cyclobutyloxyphenoxy)-1H-triazole-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161333754
bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 160605622
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid
CID 161158441
ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422438
ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422645
1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 157445393
ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422633

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of 4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 162232303) is 4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for 4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for 4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(Cl)c(OC(F)(F)F)c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc(Cl)c(OC(F)(F)F)c2)cc1.O=C(O)c1[nH]nnc1Oc1ccc(Cl)c(OC(F)(F)F)c1.Oc1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is ZVPAHZZKWSVORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O5.C18H13ClF3N3O5.C10H5ClF3N3O4.C7H4ClF3O2/c1-3-30-19(28)17-18(27(26-25-17)11-12-4-6-13(29-2)7-5-12)31-14-8-9-15(21)16(10-14)32-20(22,23)24;1-28-11-4-2-10(3-5-11)9-25-16(15(17(26)27)23-24-25)29-12-6-7-13(19)14(8-12)30-18(20,21)22;11-5-2-1-4(3-6(5)21-10(12,13)14)20-8-7(9(18)19)15-17-16-8;8-5-2-1-4(12)3-6(5)13-7(9,10)11/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,26,27);1-3H,(H,18,19)(H,15,16,17);1-3,12H.
What are the key properties of 4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 1451.75 g/mol, XLogP of 15.02, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 162232303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).