3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid

C15H13FN4O2S — CID 146134808

IUPAC3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CN1CCn2ncnc2C1
InChIInChI=1S/C15H13FN4O2S/c16-10-2-1-3-11-13(10)9(14(23-11)15(21)22)6-19-4-5-20-12(7-19)17-8-18-20/h1-3,8H,4-7H2,(H,21,22)
InChIKeyKKDMHBDPKYHZFR-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.35
Rot. Bonds3

About 3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid

3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 146134808) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID146134808
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CN1CCn2ncnc2C1
InChIInChI=1S/C15H13FN4O2S/c16-10-2-1-3-11-13(10)9(14(23-11)15(21)22)6-19-4-5-20-12(7-19)17-8-18-20/h1-3,8H,4-7H2,(H,21,22)
InChIKeyKKDMHBDPKYHZFR-UHFFFAOYSA-N
XLogP2.35
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 146134808) is 3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cccc(F)c2c1CN1CCn2ncnc2C1.
What is the InChIKey of 3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is KKDMHBDPKYHZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c16-10-2-1-3-11-13(10)9(14(23-11)15(21)22)6-19-4-5-20-12(7-19)17-8-18-20/h1-3,8H,4-7H2,(H,21,22).
What are the key properties of 3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 146134808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).