N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide

C17H15FN4O2S — CID 24654060

IUPACN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1cccc(F)c1
InChIInChI=1S/C17H15FN4O2S/c18-13-5-2-7-15(11-13)25(23,24)21-14-6-1-4-12(10-14)17-20-19-16-8-3-9-22(16)17/h1-2,4-7,10-11,21H,3,8-9H2
InChIKeyZDBBISRHMDQRED-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.83
Rot. Bonds4

About N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide

N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide (PubChem CID 24654060) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide
PubChem CID24654060
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1cccc(F)c1
InChIInChI=1S/C17H15FN4O2S/c18-13-5-2-7-15(11-13)25(23,24)21-14-6-1-4-12(10-14)17-20-19-16-8-3-9-22(16)17/h1-2,4-7,10-11,21H,3,8-9H2
InChIKeyZDBBISRHMDQRED-UHFFFAOYSA-N
XLogP2.83
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide (CID 24654060) is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide is O=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1cccc(F)c1.
What is the InChIKey of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is ZDBBISRHMDQRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c18-13-5-2-7-15(11-13)25(23,24)21-14-6-1-4-12(10-14)17-20-19-16-8-3-9-22(16)17/h1-2,4-7,10-11,21H,3,8-9H2.
What are the key properties of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide?
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 358.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 24654060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).