3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

C12H11FN4O2S — CID 76908861

IUPAC3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCn1nnnc1SCc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C12H11FN4O2S/c1-17-12(14-15-16-17)20-7-9-4-2-8(6-10(9)13)3-5-11(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyBQJXFLWOLOHBCZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.74
Rot. Bonds5

About 3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 76908861) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID76908861
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCn1nnnc1SCc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C12H11FN4O2S/c1-17-12(14-15-16-17)20-7-9-4-2-8(6-10(9)13)3-5-11(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyBQJXFLWOLOHBCZ-UHFFFAOYSA-N
XLogP1.74
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.74
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

3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908859
(E)-3-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383364
3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid
CID 76908825
3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 54974643
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid
CID 76996258
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid
CID 76996103
3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908916
(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663960
3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908959
(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233082

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 76908861) is 3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is Cn1nnnc1SCc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is BQJXFLWOLOHBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c1-17-12(14-15-16-17)20-7-9-4-2-8(6-10(9)13)3-5-11(18)19/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).