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

C51H39F8N9O12 — CID 160888205

IUPAC3,4-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
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(F)c(F)c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc(F)c(F)c2)cc1.O=C(O)c1[nH]nnc1Oc1ccc(F)c(F)c1.Oc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O4.C17H13F2N3O4.C9H5F2N3O3.C6H4F2O/c1-3-27-19(25)17-18(28-14-8-9-15(20)16(21)10-14)24(23-22-17)11-12-4-6-13(26-2)7-5-12;1-25-11-4-2-10(3-5-11)9-22-16(15(17(23)24)20-21-22)26-12-6-7-13(18)14(19)8-12;10-5-2-1-4(3-6(5)11)17-8-7(9(15)16)12-14-13-8;7-5-2-1-4(9)3-6(5)8/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,23,24);1-3H,(H,15,16)(H,12,13,14);1-3,9H
InChIKeySNXMJLAHZHLYPZ-UHFFFAOYSA-N
MW1121.91 g/mol
LogP9.93
Rot. Bonds16

About 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

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 (PubChem CID 160888205) has the molecular formula C51H39F8N9O12 and a molecular weight of 1121.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID160888205
Molecular FormulaC51H39F8N9O12
Molecular Weight1121.91 g/mol
Exact Mass1121.26
IUPAC Name3,4-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
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(F)c(F)c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc(F)c(F)c2)cc1.O=C(O)c1[nH]nnc1Oc1ccc(F)c(F)c1.Oc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O4.C17H13F2N3O4.C9H5F2N3O3.C6H4F2O/c1-3-27-19(25)17-18(28-14-8-9-15(20)16(21)10-14)24(23-22-17)11-12-4-6-13(26-2)7-5-12;1-25-11-4-2-10(3-5-11)9-22-16(15(17(23)24)20-21-22)26-12-6-7-13(18)14(19)8-12;10-5-2-1-4(3-6(5)11)17-8-7(9(15)16)12-14-13-8;7-5-2-1-4(9)3-6(5)8/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,23,24);1-3H,(H,15,16)(H,12,13,14);1-3,9H
InChIKeySNXMJLAHZHLYPZ-UHFFFAOYSA-N
XLogP9.93
TPSA270.27 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.91
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422645
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-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422633
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
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
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxytriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxytriazole-4-carboxylic acid;4-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 160623008
ethyl 4-(6-chloronaphthalen-2-yl)oxy-1H-triazole-5-carboxylate
CID 155422114

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(F)c(F)c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc(F)c(F)c2)cc1.O=C(O)c1[nH]nnc1Oc1ccc(F)c(F)c1.Oc1ccc(F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is SNXMJLAHZHLYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4.C17H13F2N3O4.C9H5F2N3O3.C6H4F2O/c1-3-27-19(25)17-18(28-14-8-9-15(20)16(21)10-14)24(23-22-17)11-12-4-6-13(26-2)7-5-12;1-25-11-4-2-10(3-5-11)9-22-16(15(17(23)24)20-21-22)26-12-6-7-13(18)14(19)8-12;10-5-2-1-4(3-6(5)11)17-8-7(9(15)16)12-14-13-8;7-5-2-1-4(9)3-6(5)8/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,23,24);1-3H,(H,15,16)(H,12,13,14);1-3,9H.
What are the key properties of 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?
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 has a molecular weight of 1121.91 g/mol, XLogP of 9.93, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160888205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).