2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid

C12H11ClN4O4S — CID 167769272

IUPAC2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCn3ncnc3C2)cc1Cl
InChIInChI=1S/C12H11ClN4O4S/c13-10-5-8(1-2-9(10)12(18)19)22(20,21)16-3-4-17-11(6-16)14-7-15-17/h1-2,5,7H,3-4,6H2,(H,18,19)
InChIKeyQEJOKCNWXWCSFL-UHFFFAOYSA-N
MW342.76 g/mol
LogP0.83
Rot. Bonds3

About 2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid

2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid (PubChem CID 167769272) has the molecular formula C12H11ClN4O4S and a molecular weight of 342.76 g/mol. Its IUPAC name is 2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid
PubChem CID167769272
Molecular FormulaC12H11ClN4O4S
Molecular Weight342.76 g/mol
Exact Mass342.02
IUPAC Name2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCn3ncnc3C2)cc1Cl
InChIInChI=1S/C12H11ClN4O4S/c13-10-5-8(1-2-9(10)12(18)19)22(20,21)16-3-4-17-11(6-16)14-7-15-17/h1-2,5,7H,3-4,6H2,(H,18,19)
InChIKeyQEJOKCNWXWCSFL-UHFFFAOYSA-N
XLogP0.83
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
CID 167775188
7-(3-ethoxyphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 166179045
[2-chloro-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylsulfonyl)phenyl]methanol
CID 107090764
2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid
CID 107216439
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid
CID 104656470
4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
CID 107090004
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid
CID 107090245
2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid
CID 136547952
2-chloro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid
CID 4836430
7-[(2-chloro-4-pyridinyl)sulfonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 55149786
2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid
CID 146133649

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid (CID 167769272) is 2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCn3ncnc3C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid?
The InChIKey is QEJOKCNWXWCSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4S/c13-10-5-8(1-2-9(10)12(18)19)22(20,21)16-3-4-17-11(6-16)14-7-15-17/h1-2,5,7H,3-4,6H2,(H,18,19).
What are the key properties of 2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid?
2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid has a molecular weight of 342.76 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid is sourced from PubChem (CID 167769272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).