4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole

C16H9Cl2FN4S2 — CID 31456522

IUPAC4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole
SMILESFc1ccc(-c2nc(CSc3nnc4c(Cl)cc(Cl)cn34)cs2)cc1
InChIInChI=1S/C16H9Cl2FN4S2/c17-10-5-13(18)14-21-22-16(23(14)6-10)25-8-12-7-24-15(20-12)9-1-3-11(19)4-2-9/h1-7H,8H2
InChIKeyCIOWVFGJABGKGA-UHFFFAOYSA-N
MW411.31 g/mol
LogP5.59
Rot. Bonds4

About 4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole

4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole (PubChem CID 31456522) has the molecular formula C16H9Cl2FN4S2 and a molecular weight of 411.31 g/mol. Its IUPAC name is 4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole
PubChem CID31456522
Molecular FormulaC16H9Cl2FN4S2
Molecular Weight411.31 g/mol
Exact Mass409.96
IUPAC Name4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole
SMILESFc1ccc(-c2nc(CSc3nnc4c(Cl)cc(Cl)cn34)cs2)cc1
InChIInChI=1S/C16H9Cl2FN4S2/c17-10-5-13(18)14-21-22-16(23(14)6-10)25-8-12-7-24-15(20-12)9-1-3-11(19)4-2-9/h1-7H,8H2
InChIKeyCIOWVFGJABGKGA-UHFFFAOYSA-N
XLogP5.59
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 35498960
N-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 33488591
3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408356
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
CID 47096398
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
4-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19633892
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 31273719
6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine
CID 46822213
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31275785
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2546208
2-(4-chlorophenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 7675706

Frequently Asked Questions

What is the IUPAC name of 4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole (CID 31456522) is 4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole is Fc1ccc(-c2nc(CSc3nnc4c(Cl)cc(Cl)cn34)cs2)cc1.
What is the InChIKey of 4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is CIOWVFGJABGKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FN4S2/c17-10-5-13(18)14-21-22-16(23(14)6-10)25-8-12-7-24-15(20-12)9-1-3-11(19)4-2-9/h1-7H,8H2.
What are the key properties of 4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole?
4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 411.31 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 31456522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).