ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole

C22H32FN3O2S — CID 164925435

IUPACethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole
SMILESCC.CC.CC.Cc1ccc(-c2nnn(S(=O)(=O)c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C16H14FN3O2S.3C2H6/c1-11-3-5-13(6-4-11)16-12(2)20(19-18-16)23(21,22)15-9-7-14(17)8-10-15;3*1-2/h3-10H,1-2H3;3*1-2H3
InChIKeySWIZBUJAAJXNRB-UHFFFAOYSA-N
MW421.58 g/mol
LogP6.02
Rot. Bonds3

About ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole

ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole (PubChem CID 164925435) has the molecular formula C22H32FN3O2S and a molecular weight of 421.58 g/mol. Its IUPAC name is ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole.

Molecular Properties

Compound Nameethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole
PubChem CID164925435
Molecular FormulaC22H32FN3O2S
Molecular Weight421.58 g/mol
Exact Mass421.22
IUPAC Nameethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole
SMILESCC.CC.CC.Cc1ccc(-c2nnn(S(=O)(=O)c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C16H14FN3O2S.3C2H6/c1-11-3-5-13(6-4-11)16-12(2)20(19-18-16)23(21,22)15-9-7-14(17)8-10-15;3*1-2/h3-10H,1-2H3;3*1-2H3
InChIKeySWIZBUJAAJXNRB-UHFFFAOYSA-N
XLogP6.02
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole?
The IUPAC name of ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole (CID 164925435) is ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole.
What is the SMILES notation for ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole?
The canonical SMILES for ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole is CC.CC.CC.Cc1ccc(-c2nnn(S(=O)(=O)c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole?
The InChIKey is SWIZBUJAAJXNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S.3C2H6/c1-11-3-5-13(6-4-11)16-12(2)20(19-18-16)23(21,22)15-9-7-14(17)8-10-15;3*1-2/h3-10H,1-2H3;3*1-2H3.
What are the key properties of ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole?
ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole has a molecular weight of 421.58 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-fluorophenyl)sulfonyl-5-methyl-4-(4-methylphenyl)triazole is sourced from PubChem (CID 164925435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).