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

C20H13F2N5S — CID 129157587

IUPAC5-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole
SMILESCc1cc(-c2cc(F)c3nnc(C(F)c4ccc5ncccc5c4)n3c2)sn1
InChIInChI=1S/C20H13F2N5S/c1-11-7-17(28-26-11)14-9-15(21)19-24-25-20(27(19)10-14)18(22)13-4-5-16-12(8-13)3-2-6-23-16/h2-10,18H,1H3
InChIKeyPYQSAQAIHDPAJN-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.91
Rot. Bonds3

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

5-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole (PubChem CID 129157587) has the molecular formula C20H13F2N5S and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole.

Molecular Properties

Compound Name5-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole
PubChem CID129157587
Molecular FormulaC20H13F2N5S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name5-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole
SMILESCc1cc(-c2cc(F)c3nnc(C(F)c4ccc5ncccc5c4)n3c2)sn1
InChIInChI=1S/C20H13F2N5S/c1-11-7-17(28-26-11)14-9-15(21)19-24-25-20(27(19)10-14)18(22)13-4-5-16-12(8-13)3-2-6-23-16/h2-10,18H,1H3
InChIKeyPYQSAQAIHDPAJN-UHFFFAOYSA-N
XLogP4.91
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.91
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-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole?
The IUPAC name of 5-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole (CID 129157587) is 5-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]-[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-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole?
The canonical SMILES for 5-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole is Cc1cc(-c2cc(F)c3nnc(C(F)c4ccc5ncccc5c4)n3c2)sn1.
What is the InChIKey of 5-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole?
The InChIKey is PYQSAQAIHDPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5S/c1-11-7-17(28-26-11)14-9-15(21)19-24-25-20(27(19)10-14)18(22)13-4-5-16-12(8-13)3-2-6-23-16/h2-10,18H,1H3.
What are the key properties of 5-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole?
5-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole has a molecular weight of 393.42 g/mol, XLogP of 4.91, 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-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole is sourced from PubChem (CID 129157587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).