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

C20H17FN4OS2 — CID 42989827

IUPAC4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nnc(-c4ccccc4F)n3C)cs2)c1
InChIInChI=1S/C20H17FN4OS2/c1-25-18(16-8-3-4-9-17(16)21)23-24-20(25)28-12-14-11-27-19(22-14)13-6-5-7-15(10-13)26-2/h3-11H,12H2,1-2H3
InChIKeyXFRFBCOPORJROV-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.05
Rot. Bonds6

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

4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 42989827) has the molecular formula C20H17FN4OS2 and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
PubChem CID42989827
Molecular FormulaC20H17FN4OS2
Molecular Weight412.52 g/mol
Exact Mass412.08
IUPAC Name4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nnc(-c4ccccc4F)n3C)cs2)c1
InChIInChI=1S/C20H17FN4OS2/c1-25-18(16-8-3-4-9-17(16)21)23-24-20(25)28-12-14-11-27-19(22-14)13-6-5-7-15(10-13)26-2/h3-11H,12H2,1-2H3
InChIKeyXFRFBCOPORJROV-UHFFFAOYSA-N
XLogP5.05
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole (CID 42989827) is 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole is COc1cccc(-c2nc(CSc3nnc(-c4ccccc4F)n3C)cs2)c1.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The InChIKey is XFRFBCOPORJROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS2/c1-25-18(16-8-3-4-9-17(16)21)23-24-20(25)28-12-14-11-27-19(22-14)13-6-5-7-15(10-13)26-2/h3-11H,12H2,1-2H3.
What are the key properties of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole has a molecular weight of 412.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 42989827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).