1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid

C25H26F3N3O3S — CID 11540674

IUPAC1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC1(C(=O)O)CCCCC1
InChIInChI=1S/C25H26F3N3O3S/c1-16-14-20(10-11-22(16)34-24(23(32)33)12-4-3-5-13-24)35-15-21-17(2)29-31(30-21)19-8-6-18(7-9-19)25(26,27)28/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,32,33)
InChIKeyBZOPJKHWTPAGTQ-UHFFFAOYSA-N
MW505.56 g/mol
LogP6.36
Rot. Bonds7

About 1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid

1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 11540674) has the molecular formula C25H26F3N3O3S and a molecular weight of 505.56 g/mol. Its IUPAC name is 1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID11540674
Molecular FormulaC25H26F3N3O3S
Molecular Weight505.56 g/mol
Exact Mass505.16
IUPAC Name1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC1(C(=O)O)CCCCC1
InChIInChI=1S/C25H26F3N3O3S/c1-16-14-20(10-11-22(16)34-24(23(32)33)12-4-3-5-13-24)35-15-21-17(2)29-31(30-21)19-8-6-18(7-9-19)25(26,27)28/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,32,33)
InChIKeyBZOPJKHWTPAGTQ-UHFFFAOYSA-N
XLogP6.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid (CID 11540674) is 1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid is Cc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is BZOPJKHWTPAGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3S/c1-16-14-20(10-11-22(16)34-24(23(32)33)12-4-3-5-13-24)35-15-21-17(2)29-31(30-21)19-8-6-18(7-9-19)25(26,27)28/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,32,33).
What are the key properties of 1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid?
1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 505.56 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11540674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).