3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

C13H16N4O2S2 — CID 122046536

IUPAC3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCSc1ccc(CN2Cc3nnc(C)n3CC2C(=O)O)s1
InChIInChI=1S/C13H16N4O2S2/c1-8-14-15-11-7-16(10(13(18)19)6-17(8)11)5-9-3-4-12(20-2)21-9/h3-4,10H,5-7H2,1-2H3,(H,18,19)
InChIKeyDTLMBQAYNDKZJY-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.84
Rot. Bonds4

About 3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122046536) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID122046536
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCSc1ccc(CN2Cc3nnc(C)n3CC2C(=O)O)s1
InChIInChI=1S/C13H16N4O2S2/c1-8-14-15-11-7-16(10(13(18)19)6-17(8)11)5-9-3-4-12(20-2)21-9/h3-4,10H,5-7H2,1-2H3,(H,18,19)
InChIKeyDTLMBQAYNDKZJY-UHFFFAOYSA-N
XLogP1.84
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122046536) is 3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is CSc1ccc(CN2Cc3nnc(C)n3CC2C(=O)O)s1.
What is the InChIKey of 3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is DTLMBQAYNDKZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-8-14-15-11-7-16(10(13(18)19)6-17(8)11)5-9-3-4-12(20-2)21-9/h3-4,10H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 324.43 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122046536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).