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

C17H17FN4OS — CID 86772361

IUPACN-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCCc1nnc2n1CC(NC(=O)c1cc3c(F)cccc3s1)CC2
InChIInChI=1S/C17H17FN4OS/c1-2-15-20-21-16-7-6-10(9-22(15)16)19-17(23)14-8-11-12(18)4-3-5-13(11)24-14/h3-5,8,10H,2,6-7,9H2,1H3,(H,19,23)
InChIKeyOGSJXZNDQWQVLZ-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.94
Rot. Bonds3

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

N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 86772361) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide
PubChem CID86772361
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC NameN-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCCc1nnc2n1CC(NC(=O)c1cc3c(F)cccc3s1)CC2
InChIInChI=1S/C17H17FN4OS/c1-2-15-20-21-16-7-6-10(9-22(15)16)19-17(23)14-8-11-12(18)4-3-5-13(11)24-14/h3-5,8,10H,2,6-7,9H2,1H3,(H,19,23)
InChIKeyOGSJXZNDQWQVLZ-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide (CID 86772361) is N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide is CCc1nnc2n1CC(NC(=O)c1cc3c(F)cccc3s1)CC2.
What is the InChIKey of N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is OGSJXZNDQWQVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-2-15-20-21-16-7-6-10(9-22(15)16)19-17(23)14-8-11-12(18)4-3-5-13(11)24-14/h3-5,8,10H,2,6-7,9H2,1H3,(H,19,23).
What are the key properties of N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide?
N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86772361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).