5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid

C13H13FN4O4S — CID 45336204

IUPAC5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2nnc3n2CCC3)ccc1F
InChIInChI=1S/C13H13FN4O4S/c14-10-4-3-8(6-9(10)13(19)20)23(21,22)15-7-12-17-16-11-2-1-5-18(11)12/h3-4,6,15H,1-2,5,7H2,(H,19,20)
InChIKeyIWUXDHDOGMKKMX-UHFFFAOYSA-N
MW340.34 g/mol
LogP0.54
Rot. Bonds5

About 5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid

5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid (PubChem CID 45336204) has the molecular formula C13H13FN4O4S and a molecular weight of 340.34 g/mol. Its IUPAC name is 5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid
PubChem CID45336204
Molecular FormulaC13H13FN4O4S
Molecular Weight340.34 g/mol
Exact Mass340.06
IUPAC Name5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2nnc3n2CCC3)ccc1F
InChIInChI=1S/C13H13FN4O4S/c14-10-4-3-8(6-9(10)13(19)20)23(21,22)15-7-12-17-16-11-2-1-5-18(11)12/h3-4,6,15H,1-2,5,7H2,(H,19,20)
InChIKeyIWUXDHDOGMKKMX-UHFFFAOYSA-N
XLogP0.54
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid
CID 107076507
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
CID 53499135
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide
CID 53499925
N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide
CID 133382878
4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide
CID 17413118
5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide
CID 171387342
5-(2-cyclopropylpropylsulfamoyl)-2-fluorobenzoic acid
CID 115591315
5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
CID 60745473
4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide
CID 51080463
2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654829
2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide
CID 63289015
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 97076666

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid?
The IUPAC name of 5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid (CID 45336204) is 5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)NCc2nnc3n2CCC3)ccc1F.
What is the InChIKey of 5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid?
The InChIKey is IWUXDHDOGMKKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O4S/c14-10-4-3-8(6-9(10)13(19)20)23(21,22)15-7-12-17-16-11-2-1-5-18(11)12/h3-4,6,15H,1-2,5,7H2,(H,19,20).
What are the key properties of 5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid?
5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid has a molecular weight of 340.34 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid is sourced from PubChem (CID 45336204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).