5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole

C21H16FN5S — CID 68929641

IUPAC5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole
SMILESCc1cc(-c2cc(F)c3nnc(C(C)c4ccc5ncccc5c4)n3c2)sn1
InChIInChI=1S/C21H16FN5S/c1-12-8-19(28-26-12)16-10-17(22)21-25-24-20(27(21)11-16)13(2)14-5-6-18-15(9-14)4-3-7-23-18/h3-11,13H,1-2H3
InChIKeyPGYRRMODSKSGTC-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.00
Rot. Bonds3

About 5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole

5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole (PubChem CID 68929641) has the molecular formula C21H16FN5S and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole.

Molecular Properties

Compound Name5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole
PubChem CID68929641
Molecular FormulaC21H16FN5S
Molecular Weight389.46 g/mol
Exact Mass389.11
IUPAC Name5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole
SMILESCc1cc(-c2cc(F)c3nnc(C(C)c4ccc5ncccc5c4)n3c2)sn1
InChIInChI=1S/C21H16FN5S/c1-12-8-19(28-26-12)16-10-17(22)21-25-24-20(27(21)11-16)13(2)14-5-6-18-15(9-14)4-3-7-23-18/h3-11,13H,1-2H3
InChIKeyPGYRRMODSKSGTC-UHFFFAOYSA-N
XLogP5.00
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole?
The IUPAC name of 5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole (CID 68929641) is 5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole.
What is the SMILES notation for 5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole?
The canonical SMILES for 5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole is Cc1cc(-c2cc(F)c3nnc(C(C)c4ccc5ncccc5c4)n3c2)sn1.
What is the InChIKey of 5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole?
The InChIKey is PGYRRMODSKSGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5S/c1-12-8-19(28-26-12)16-10-17(22)21-25-24-20(27(21)11-16)13(2)14-5-6-18-15(9-14)4-3-7-23-18/h3-11,13H,1-2H3.
What are the key properties of 5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole?
5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole has a molecular weight of 389.46 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole is sourced from PubChem (CID 68929641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).