ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C26H27ClF3N3O4S — CID 155422229

IUPACethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCC(c2cc(OC(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C26H27ClF3N3O4S/c1-3-36-25(34)23-24(33(32-31-23)15-16-4-8-18(35-2)9-5-16)38-20-11-6-17(7-12-20)21-14-19(10-13-22(21)27)37-26(28,29)30/h4-5,8-10,13-14,17,20H,3,6-7,11-12,15H2,1-2H3
InChIKeySNOLGBDGQFLWGP-UHFFFAOYSA-N
MW570.03 g/mol
LogP6.88
Rot. Bonds9

About ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422229) has the molecular formula C26H27ClF3N3O4S and a molecular weight of 570.03 g/mol. Its IUPAC name is ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422229
Molecular FormulaC26H27ClF3N3O4S
Molecular Weight570.03 g/mol
Exact Mass569.14
IUPAC Nameethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCC(c2cc(OC(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C26H27ClF3N3O4S/c1-3-36-25(34)23-24(33(32-31-23)15-16-4-8-18(35-2)9-5-16)38-20-11-6-17(7-12-20)21-14-19(10-13-22(21)27)37-26(28,29)30/h4-5,8-10,13-14,17,20H,3,6-7,11-12,15H2,1-2H3
InChIKeySNOLGBDGQFLWGP-UHFFFAOYSA-N
XLogP6.88
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.03
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422229) is ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCC(c2cc(OC(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is SNOLGBDGQFLWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O4S/c1-3-36-25(34)23-24(33(32-31-23)15-16-4-8-18(35-2)9-5-16)38-20-11-6-17(7-12-20)21-14-19(10-13-22(21)27)37-26(28,29)30/h4-5,8-10,13-14,17,20H,3,6-7,11-12,15H2,1-2H3.
What are the key properties of ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 570.03 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).