2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole

C18H13F3N4OS2 — CID 38463358

IUPAC2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nnc4ccc(C(F)(F)F)cn34)cs2)c1
InChIInChI=1S/C18H13F3N4OS2/c1-26-14-4-2-3-11(7-14)16-22-13(9-27-16)10-28-17-24-23-15-6-5-12(8-25(15)17)18(19,20)21/h2-9H,10H2,1H3
InChIKeyQKBHYBAEJQIEIW-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.17
Rot. Bonds5

About 2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole

2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 38463358) has the molecular formula C18H13F3N4OS2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID38463358
Molecular FormulaC18H13F3N4OS2
Molecular Weight422.46 g/mol
Exact Mass422.05
IUPAC Name2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nnc4ccc(C(F)(F)F)cn34)cs2)c1
InChIInChI=1S/C18H13F3N4OS2/c1-26-14-4-2-3-11(7-14)16-22-13(9-27-16)10-28-17-24-23-15-6-5-12(8-25(15)17)18(19,20)21/h2-9H,10H2,1H3
InChIKeyQKBHYBAEJQIEIW-UHFFFAOYSA-N
XLogP5.17
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7978022
2-(3-methoxyphenyl)-4-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7903148
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 16505758
2-(3-methoxyphenyl)-4-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazole
CID 52772137
N-[(3-methoxyphenyl)methyl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 32661403
4-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 21164311
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120
4-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 7878128
4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 51302404
2-(3-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole
CID 68669610
[2-(3-methoxyphenyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanol
CID 46224159

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole (CID 38463358) is 2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole is COc1cccc(-c2nc(CSc3nnc4ccc(C(F)(F)F)cn34)cs2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is QKBHYBAEJQIEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS2/c1-26-14-4-2-3-11(7-14)16-22-13(9-27-16)10-28-17-24-23-15-6-5-12(8-25(15)17)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 422.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 38463358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).