ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C26H21ClF3N3O4S — CID 155422438

IUPACethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1ccc(-c2ccc(Cl)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C26H21ClF3N3O4S/c1-3-36-25(34)23-24(33(32-31-23)15-16-4-9-19(35-2)10-5-16)38-20-11-6-17(7-12-20)18-8-13-21(27)22(14-18)37-26(28,29)30/h4-14H,3,15H2,1-2H3
InChIKeyODRJDFBXOISULR-UHFFFAOYSA-N
MW563.99 g/mol
LogP6.88
Rot. Bonds9

About ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422438) has the molecular formula C26H21ClF3N3O4S and a molecular weight of 563.99 g/mol. Its IUPAC name is ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422438
Molecular FormulaC26H21ClF3N3O4S
Molecular Weight563.99 g/mol
Exact Mass563.09
IUPAC Nameethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1ccc(-c2ccc(Cl)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C26H21ClF3N3O4S/c1-3-36-25(34)23-24(33(32-31-23)15-16-4-9-19(35-2)10-5-16)38-20-11-6-17(7-12-20)18-8-13-21(27)22(14-18)37-26(28,29)30/h4-14H,3,15H2,1-2H3
InChIKeyODRJDFBXOISULR-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 ≤ 500563.99
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422714
ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422239
ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422229
ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155421838
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
ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422024
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
1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
CID 155422135
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422403
ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
CID 155422689

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422438) is ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1ccc(-c2ccc(Cl)c(OC(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is ODRJDFBXOISULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O4S/c1-3-36-25(34)23-24(33(32-31-23)15-16-4-9-19(35-2)10-5-16)38-20-11-6-17(7-12-20)18-8-13-21(27)22(14-18)37-26(28,29)30/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 563.99 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-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).