3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid

C14H16N4O4S — CID 167917993

IUPAC3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCn3nncc3C2)cc1
InChIInChI=1S/C14H16N4O4S/c19-14(20)6-3-11-1-4-13(5-2-11)23(21,22)17-7-8-18-12(10-17)9-15-16-18/h1-2,4-5,9H,3,6-8,10H2,(H,19,20)
InChIKeySVWQVRSZGTWMDK-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.50
Rot. Bonds5

About 3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid

3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid (PubChem CID 167917993) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid
PubChem CID167917993
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCn3nncc3C2)cc1
InChIInChI=1S/C14H16N4O4S/c19-14(20)6-3-11-1-4-13(5-2-11)23(21,22)17-7-8-18-12(10-17)9-15-16-18/h1-2,4-5,9H,3,6-8,10H2,(H,19,20)
InChIKeySVWQVRSZGTWMDK-UHFFFAOYSA-N
XLogP0.50
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid
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sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
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3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
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3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid
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3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid
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3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid
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N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid (CID 167917993) is 3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)N2CCn3nncc3C2)cc1.
What is the InChIKey of 3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid?
The InChIKey is SVWQVRSZGTWMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c19-14(20)6-3-11-1-4-13(5-2-11)23(21,22)17-7-8-18-12(10-17)9-15-16-18/h1-2,4-5,9H,3,6-8,10H2,(H,19,20).
What are the key properties of 3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid?
3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid has a molecular weight of 336.37 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 167917993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).