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

C11H12N4O2S — CID 64576102

IUPAC3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCn2cnnc2C1
InChIInChI=1S/C11H12N4O2S/c16-11(17)10-8(1-4-18-10)5-14-2-3-15-7-12-13-9(15)6-14/h1,4,7H,2-3,5-6H2,(H,16,17)
InChIKeyISTPRJHUIFZXRC-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.05
Rot. Bonds3

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

3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid (PubChem CID 64576102) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid
PubChem CID64576102
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCn2cnnc2C1
InChIInChI=1S/C11H12N4O2S/c16-11(17)10-8(1-4-18-10)5-14-2-3-15-7-12-13-9(15)6-14/h1,4,7H,2-3,5-6H2,(H,16,17)
InChIKeyISTPRJHUIFZXRC-UHFFFAOYSA-N
XLogP1.05
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid (CID 64576102) is 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1CCn2cnnc2C1.
What is the InChIKey of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid?
The InChIKey is ISTPRJHUIFZXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c16-11(17)10-8(1-4-18-10)5-14-2-3-15-7-12-13-9(15)6-14/h1,4,7H,2-3,5-6H2,(H,16,17).
What are the key properties of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid?
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.05, 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[4,3-a]pyrazin-7-ylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 64576102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).