(E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

C13H10F3N3O4S — CID 88759949

IUPAC(E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCS(=O)(=O)c1cc(-c2ncn(/C=C/C(=O)O)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O4S/c1-24(22,23)10-5-8(4-9(6-10)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21/h2-7H,1H3,(H,20,21)/b3-2+
InChIKeyMECFPOWTULQGFI-NSCUHMNNSA-N
MW361.30 g/mol
LogP1.92
Rot. Bonds4

About (E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

(E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 88759949) has the molecular formula C13H10F3N3O4S and a molecular weight of 361.30 g/mol. Its IUPAC name is (E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID88759949
Molecular FormulaC13H10F3N3O4S
Molecular Weight361.30 g/mol
Exact Mass361.03
IUPAC Name(E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCS(=O)(=O)c1cc(-c2ncn(/C=C/C(=O)O)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O4S/c1-24(22,23)10-5-8(4-9(6-10)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21/h2-7H,1H3,(H,20,21)/b3-2+
InChIKeyMECFPOWTULQGFI-NSCUHMNNSA-N
XLogP1.92
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-isopropyl 3-(3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 66996153
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 86703006
(Z)-2-(2-(3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)vinyl)-1,3,4-oxadiazole
CID 57524427
propan-2-yl (E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996151
Propan-2-yl 3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996154
(Z)-3-(3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 70561242
3-[3-[3-Methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70561244
(Z)-3-(3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylohydrazide
CID 70564058
3-[3-[3-Methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70564059
2-[2-[3-[3-Methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 70814861
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70847736
(Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71247844

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 88759949) is (E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is CS(=O)(=O)c1cc(-c2ncn(/C=C/C(=O)O)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is MECFPOWTULQGFI-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H10F3N3O4S/c1-24(22,23)10-5-8(4-9(6-10)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21/h2-7H,1H3,(H,20,21)/b3-2+.
What are the key properties of (E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
(E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 361.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 88759949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).