3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide

C18H20N4O2S — CID 155567746

IUPAC3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide
SMILESCCCCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3)c2)nn1
InChIInChI=1S/C18H20N4O2S/c1-2-3-8-16-14-22(21-19-16)17-11-7-12-18(13-17)25(23,24)20-15-9-5-4-6-10-15/h4-7,9-14,20H,2-3,8H2,1H3
InChIKeyXHMVMCFMLIUWJT-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.41
Rot. Bonds7

About 3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide

3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide (PubChem CID 155567746) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide
PubChem CID155567746
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide
SMILESCCCCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3)c2)nn1
InChIInChI=1S/C18H20N4O2S/c1-2-3-8-16-14-22(21-19-16)17-11-7-12-18(13-17)25(23,24)20-15-9-5-4-6-10-15/h4-7,9-14,20H,2-3,8H2,1H3
InChIKeyXHMVMCFMLIUWJT-UHFFFAOYSA-N
XLogP3.41
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide?
The IUPAC name of 3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide (CID 155567746) is 3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide is CCCCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3)c2)nn1.
What is the InChIKey of 3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide?
The InChIKey is XHMVMCFMLIUWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-2-3-8-16-14-22(21-19-16)17-11-7-12-18(13-17)25(23,24)20-15-9-5-4-6-10-15/h4-7,9-14,20H,2-3,8H2,1H3.
What are the key properties of 3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide?
3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide has a molecular weight of 356.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyltriazol-1-yl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 155567746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).