5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

C17H17FN4OS — CID 47069870

IUPAC5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCc2nnc3n2CCCC3)sc2ccc(F)cc12
InChIInChI=1S/C17H17FN4OS/c1-10-12-8-11(18)5-6-13(12)24-16(10)17(23)19-9-15-21-20-14-4-2-3-7-22(14)15/h5-6,8H,2-4,7,9H2,1H3,(H,19,23)
InChIKeyYPRLFTKLRRDIRN-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.21
Rot. Bonds3

About 5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 47069870) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID47069870
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCc2nnc3n2CCCC3)sc2ccc(F)cc12
InChIInChI=1S/C17H17FN4OS/c1-10-12-8-11(18)5-6-13(12)24-16(10)17(23)19-9-15-21-20-14-4-2-3-7-22(14)15/h5-6,8H,2-4,7,9H2,1H3,(H,19,23)
InChIKeyYPRLFTKLRRDIRN-UHFFFAOYSA-N
XLogP3.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 47069870) is 5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCc2nnc3n2CCCC3)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is YPRLFTKLRRDIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-10-12-8-11(18)5-6-13(12)24-16(10)17(23)19-9-15-21-20-14-4-2-3-7-22(14)15/h5-6,8H,2-4,7,9H2,1H3,(H,19,23).
What are the key properties of 5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 47069870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).