(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

C13H12FN3O2S — CID 104603675

IUPAC(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCn1ncnc1SCc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H12FN3O2S/c1-17-13(15-8-16-17)20-7-9-2-4-11(14)10(6-9)3-5-12(18)19/h2-6,8H,7H2,1H3,(H,18,19)/b5-3+
InChIKeyFKSGQUNODLIBPH-HWKANZROSA-N
MW293.32 g/mol
LogP2.34
Rot. Bonds5

About (E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 104603675) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID104603675
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCn1ncnc1SCc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H12FN3O2S/c1-17-13(15-8-16-17)20-7-9-2-4-11(14)10(6-9)3-5-12(18)19/h2-6,8H,7H2,1H3,(H,18,19)/b5-3+
InChIKeyFKSGQUNODLIBPH-HWKANZROSA-N
XLogP2.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744
3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77017392
methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891
3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603665
3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid
CID 76996052
(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233243
(E)-3-[2-fluoro-5-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233075
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 104604179
4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 114014769
N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 75505415
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 107699544

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 104603675) is (E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is Cn1ncnc1SCc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is FKSGQUNODLIBPH-HWKANZROSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c1-17-13(15-8-16-17)20-7-9-2-4-11(14)10(6-9)3-5-12(18)19/h2-6,8H,7H2,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 104603675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).