4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C19H16F3N3O4S — CID 167619151

IUPAC4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H16F3N3O4S/c1-2-12-3-4-13(18(26)27)8-17(12)30(28,29)9-14-7-15(19(20,21)22)5-6-16(14)25-11-23-10-24-25/h3-8,10-11H,2,9H2,1H3,(H,26,27)
InChIKeyUXNUPOSMLCNIKP-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.52
Rot. Bonds6

About 4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167619151) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167619151
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H16F3N3O4S/c1-2-12-3-4-13(18(26)27)8-17(12)30(28,29)9-14-7-15(19(20,21)22)5-6-16(14)25-11-23-10-24-25/h3-8,10-11H,2,9H2,1H3,(H,26,27)
InChIKeyUXNUPOSMLCNIKP-UHFFFAOYSA-N
XLogP3.52
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167619151) is 4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is UXNUPOSMLCNIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-2-12-3-4-13(18(26)27)8-17(12)30(28,29)9-14-7-15(19(20,21)22)5-6-16(14)25-11-23-10-24-25/h3-8,10-11H,2,9H2,1H3,(H,26,27).
What are the key properties of 4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 439.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167619151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).