4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide

C18H19FN4O3S — CID 24960157

IUPAC4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCc1ccc(C)c(Cc2nc(CO)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C18H19FN4O3S/c1-11-3-4-12(2)13(7-11)8-18-21-17(10-24)22-23(18)16-6-5-14(9-15(16)19)27(20,25)26/h3-7,9,24H,8,10H2,1-2H3,(H2,20,25,26)
InChIKeyIAGIGSVDEBVAJT-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.75
Rot. Bonds5

About 4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide

4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide (PubChem CID 24960157) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide
PubChem CID24960157
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCc1ccc(C)c(Cc2nc(CO)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C18H19FN4O3S/c1-11-3-4-12(2)13(7-11)8-18-21-17(10-24)22-23(18)16-6-5-14(9-15(16)19)27(20,25)26/h3-7,9,24H,8,10H2,1-2H3,(H2,20,25,26)
InChIKeyIAGIGSVDEBVAJT-UHFFFAOYSA-N
XLogP1.75
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide (CID 24960157) is 4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide is Cc1ccc(C)c(Cc2nc(CO)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.
What is the InChIKey of 4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
The InChIKey is IAGIGSVDEBVAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-11-3-4-12(2)13(7-11)8-18-21-17(10-24)22-23(18)16-6-5-14(9-15(16)19)27(20,25)26/h3-7,9,24H,8,10H2,1-2H3,(H2,20,25,26).
What are the key properties of 4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide has a molecular weight of 390.44 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,5-dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 24960157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).