4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole

C19H15FN4OS2 — CID 7770843

IUPAC4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3n[nH]c(-c4ccccc4F)n3)cs2)c1
InChIInChI=1S/C19H15FN4OS2/c1-25-14-6-4-5-12(9-14)18-21-13(10-26-18)11-27-19-22-17(23-24-19)15-7-2-3-8-16(15)20/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyTZYIDWYNZVEXCK-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.04
Rot. Bonds6

About 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole

4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 7770843) has the molecular formula C19H15FN4OS2 and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
PubChem CID7770843
Molecular FormulaC19H15FN4OS2
Molecular Weight398.49 g/mol
Exact Mass398.07
IUPAC Name4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3n[nH]c(-c4ccccc4F)n3)cs2)c1
InChIInChI=1S/C19H15FN4OS2/c1-25-14-6-4-5-12(9-14)18-21-13(10-26-18)11-27-19-22-17(23-24-19)15-7-2-3-8-16(15)20/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyTZYIDWYNZVEXCK-UHFFFAOYSA-N
XLogP5.04
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole (CID 7770843) is 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole is COc1cccc(-c2nc(CSc3n[nH]c(-c4ccccc4F)n3)cs2)c1.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The InChIKey is TZYIDWYNZVEXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS2/c1-25-14-6-4-5-12(9-14)18-21-13(10-26-18)11-27-19-22-17(23-24-19)15-7-2-3-8-16(15)20/h2-10H,11H2,1H3,(H,22,23,24).
What are the key properties of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole has a molecular weight of 398.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 7770843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).