6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine

C18H14FN7S — CID 118732957

IUPAC6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCn1cc(-c2cc(F)c3nnc(Cc4ccc5nc(N)sc5c4)n3c2)cn1
InChIInChI=1S/C18H14FN7S/c1-25-8-12(7-21-25)11-6-13(19)17-24-23-16(26(17)9-11)5-10-2-3-14-15(4-10)27-18(20)22-14/h2-4,6-9H,5H2,1H3,(H2,20,22)
InChIKeyFKMBTSMUOCRZDS-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.05
Rot. Bonds3

About 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine

6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 118732957) has the molecular formula C18H14FN7S and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine
PubChem CID118732957
Molecular FormulaC18H14FN7S
Molecular Weight379.42 g/mol
Exact Mass379.10
IUPAC Name6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCn1cc(-c2cc(F)c3nnc(Cc4ccc5nc(N)sc5c4)n3c2)cn1
InChIInChI=1S/C18H14FN7S/c1-25-8-12(7-21-25)11-6-13(19)17-24-23-16(26(17)9-11)5-10-2-3-14-15(4-10)27-18(20)22-14/h2-4,6-9H,5H2,1H3,(H2,20,22)
InChIKeyFKMBTSMUOCRZDS-UHFFFAOYSA-N
XLogP3.05
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine (CID 118732957) is 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine is Cn1cc(-c2cc(F)c3nnc(Cc4ccc5nc(N)sc5c4)n3c2)cn1.
What is the InChIKey of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is FKMBTSMUOCRZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN7S/c1-25-8-12(7-21-25)11-6-13(19)17-24-23-16(26(17)9-11)5-10-2-3-14-15(4-10)27-18(20)22-14/h2-4,6-9H,5H2,1H3,(H2,20,22).
What are the key properties of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine?
6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 379.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 118732957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).