4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid

C13H14N4O4S — CID 110722524

IUPAC4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid
SMILESCc1nnc2n1CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C13H14N4O4S/c1-9-14-15-12-8-16(6-7-17(9)12)22(20,21)11-4-2-10(3-5-11)13(18)19/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyHQZJXSSTMSUYHF-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.49
Rot. Bonds3

About 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid

4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid (PubChem CID 110722524) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid
PubChem CID110722524
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid
SMILESCc1nnc2n1CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C13H14N4O4S/c1-9-14-15-12-8-16(6-7-17(9)12)22(20,21)11-4-2-10(3-5-11)13(18)19/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyHQZJXSSTMSUYHF-UHFFFAOYSA-N
XLogP0.49
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid (CID 110722524) is 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid is Cc1nnc2n1CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid?
The InChIKey is HQZJXSSTMSUYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-9-14-15-12-8-16(6-7-17(9)12)22(20,21)11-4-2-10(3-5-11)13(18)19/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid?
4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid has a molecular weight of 322.35 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 110722524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).