N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide

C17H17FN4O2S — CID 50973684

IUPACN-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2n[nH]c(Cc3ccccc3)n2)ccc1F
InChIInChI=1S/C17H17FN4O2S/c1-12-9-14(7-8-15(12)18)25(23,24)19-11-17-20-16(21-22-17)10-13-5-3-2-4-6-13/h2-9,19H,10-11H2,1H3,(H,20,21,22)
InChIKeyIQXMPZTYLNCSCJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.32
Rot. Bonds6

About N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide

N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 50973684) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID50973684
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC NameN-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2n[nH]c(Cc3ccccc3)n2)ccc1F
InChIInChI=1S/C17H17FN4O2S/c1-12-9-14(7-8-15(12)18)25(23,24)19-11-17-20-16(21-22-17)10-13-5-3-2-4-6-13/h2-9,19H,10-11H2,1H3,(H,20,21,22)
InChIKeyIQXMPZTYLNCSCJ-UHFFFAOYSA-N
XLogP2.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide (CID 50973684) is N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCc2n[nH]c(Cc3ccccc3)n2)ccc1F.
What is the InChIKey of N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is IQXMPZTYLNCSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-12-9-14(7-8-15(12)18)25(23,24)19-11-17-20-16(21-22-17)10-13-5-3-2-4-6-13/h2-9,19H,10-11H2,1H3,(H,20,21,22).
What are the key properties of N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 360.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 50973684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).