4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C14H12F2N6O2S — CID 138692858

IUPAC4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1c(F)cccc1F
InChIInChI=1S/C14H12F2N6O2S/c15-10-2-1-3-11(16)12(10)22-13(17)20-14(21-22)19-8-4-6-9(7-5-8)25(18,23)24/h1-7H,(H2,18,23,24)(H3,17,19,20,21)
InChIKeyNLWYKEKRWZLJBU-UHFFFAOYSA-N
MW366.35 g/mol
LogP1.52
Rot. Bonds4

About 4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 138692858) has the molecular formula C14H12F2N6O2S and a molecular weight of 366.35 g/mol. Its IUPAC name is 4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID138692858
Molecular FormulaC14H12F2N6O2S
Molecular Weight366.35 g/mol
Exact Mass366.07
IUPAC Name4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1c(F)cccc1F
InChIInChI=1S/C14H12F2N6O2S/c15-10-2-1-3-11(16)12(10)22-13(17)20-14(21-22)19-8-4-6-9(7-5-8)25(18,23)24/h1-7H,(H2,18,23,24)(H3,17,19,20,21)
InChIKeyNLWYKEKRWZLJBU-UHFFFAOYSA-N
XLogP1.52
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 138692858) is 4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1c(F)cccc1F.
What is the InChIKey of 4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is NLWYKEKRWZLJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6O2S/c15-10-2-1-3-11(16)12(10)22-13(17)20-14(21-22)19-8-4-6-9(7-5-8)25(18,23)24/h1-7H,(H2,18,23,24)(H3,17,19,20,21).
What are the key properties of 4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 366.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 138692858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).