2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid

C27H24F3N3O4S — CID 44814640

IUPAC2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)c(C)cc1OC(c1ccccc1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n1C
InChIInChI=1S/C27H24F3N3O4S/c1-16-14-22(38-15-23(34)35)17(2)13-21(16)37-24(18-7-5-4-6-8-18)25-31-33(26(36)32(25)3)20-11-9-19(10-12-20)27(28,29)30/h4-14,24H,15H2,1-3H3,(H,34,35)
InChIKeyDOOSTPGWUJLTHH-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.55
Rot. Bonds8

About 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid

2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid (PubChem CID 44814640) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid
PubChem CID44814640
Molecular FormulaC27H24F3N3O4S
Molecular Weight543.57 g/mol
Exact Mass543.14
IUPAC Name2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)c(C)cc1OC(c1ccccc1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n1C
InChIInChI=1S/C27H24F3N3O4S/c1-16-14-22(38-15-23(34)35)17(2)13-21(16)37-24(18-7-5-4-6-8-18)25-31-33(26(36)32(25)3)20-11-9-19(10-12-20)27(28,29)30/h4-14,24H,15H2,1-3H3,(H,34,35)
InChIKeyDOOSTPGWUJLTHH-UHFFFAOYSA-N
XLogP5.55
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid (CID 44814640) is 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid is Cc1cc(SCC(=O)O)c(C)cc1OC(c1ccccc1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n1C.
What is the InChIKey of 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid?
The InChIKey is DOOSTPGWUJLTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-16-14-22(38-15-23(34)35)17(2)13-21(16)37-24(18-7-5-4-6-8-18)25-31-33(26(36)32(25)3)20-11-9-19(10-12-20)27(28,29)30/h4-14,24H,15H2,1-3H3,(H,34,35).
What are the key properties of 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid?
2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid has a molecular weight of 543.57 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenyl]sulfanylacetic acid is sourced from PubChem (CID 44814640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).