ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid

C79H83F12N9O13S3 — CID 159829535

IUPACethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.COc1ccc(Cn2nnc(C(=O)O)c2SC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.O=C(O)c1n[nH]nc1SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.OC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H28F3N3O4S.C24H24F3N3O4S.C16H16F3N3O3S.C13H15F3O2/c1-3-35-25(33)23-24(32(31-30-23)16-17-4-10-20(34-2)11-5-17)37-22-14-8-19(9-15-22)18-6-12-21(13-7-18)36-26(27,28)29;1-33-18-8-2-15(3-9-18)14-30-22(21(23(31)32)28-29-30)35-20-12-6-17(7-13-20)16-4-10-19(11-5-16)34-24(25,26)27;17-16(18,19)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14-13(15(23)24)20-22-21-14;14-13(15,16)18-12-7-3-10(4-8-12)9-1-5-11(17)6-2-9/h4-7,10-13,19,22H,3,8-9,14-16H2,1-2H3;2-5,8-11,17,20H,6-7,12-14H2,1H3,(H,31,32);1-2,5-6,10,12H,3-4,7-8H2,(H,23,24)(H,20,21,22);3-4,7-9,11,17H,1-2,5-6H2
InChIKeyNNGZHGAWZXHNBS-UHFFFAOYSA-N
MW1690.76 g/mol
LogP19.80
Rot. Bonds24

About ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid

ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 159829535) has the molecular formula C79H83F12N9O13S3 and a molecular weight of 1690.76 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
PubChem CID159829535
Molecular FormulaC79H83F12N9O13S3
Molecular Weight1690.76 g/mol
Exact Mass1689.51
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.COc1ccc(Cn2nnc(C(=O)O)c2SC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.O=C(O)c1n[nH]nc1SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.OC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H28F3N3O4S.C24H24F3N3O4S.C16H16F3N3O3S.C13H15F3O2/c1-3-35-25(33)23-24(32(31-30-23)16-17-4-10-20(34-2)11-5-17)37-22-14-8-19(9-15-22)18-6-12-21(13-7-18)36-26(27,28)29;1-33-18-8-2-15(3-9-18)14-30-22(21(23(31)32)28-29-30)35-20-12-6-17(7-13-20)16-4-10-19(11-5-16)34-24(25,26)27;17-16(18,19)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14-13(15(23)24)20-22-21-14;14-13(15,16)18-12-7-3-10(4-8-12)9-1-5-11(17)6-2-9/h4-7,10-13,19,22H,3,8-9,14-16H2,1-2H3;2-5,8-11,17,20H,6-7,12-14H2,1H3,(H,31,32);1-2,5-6,10,12H,3-4,7-8H2,(H,23,24)(H,20,21,22);3-4,7-9,11,17H,1-2,5-6H2
InChIKeyNNGZHGAWZXHNBS-UHFFFAOYSA-N
XLogP19.80
TPSA279.50 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.76
LogP ≤ 519.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid with MolForge

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Related Compounds

3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 157049627
ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422229
5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250507
ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
CID 155422748
5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422152
ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
CID 155422689
5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422758
5-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422107
ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422824
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422609
5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422196
5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250536

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid (CID 159829535) is ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.COc1ccc(Cn2nnc(C(=O)O)c2SC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.O=C(O)c1n[nH]nc1SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.OC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is NNGZHGAWZXHNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S.C24H24F3N3O4S.C16H16F3N3O3S.C13H15F3O2/c1-3-35-25(33)23-24(32(31-30-23)16-17-4-10-20(34-2)11-5-17)37-22-14-8-19(9-15-22)18-6-12-21(13-7-18)36-26(27,28)29;1-33-18-8-2-15(3-9-18)14-30-22(21(23(31)32)28-29-30)35-20-12-6-17(7-13-20)16-4-10-19(11-5-16)34-24(25,26)27;17-16(18,19)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14-13(15(23)24)20-22-21-14;14-13(15,16)18-12-7-3-10(4-8-12)9-1-5-11(17)6-2-9/h4-7,10-13,19,22H,3,8-9,14-16H2,1-2H3;2-5,8-11,17,20H,6-7,12-14H2,1H3,(H,31,32);1-2,5-6,10,12H,3-4,7-8H2,(H,23,24)(H,20,21,22);3-4,7-9,11,17H,1-2,5-6H2.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 1690.76 g/mol, XLogP of 19.80, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 159829535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).