4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide

C19H22N4O2S — CID 118711613

IUPAC4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide
SMILESCCCCCc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIInChI=1S/C19H22N4O2S/c1-2-3-4-5-15-6-8-16(9-7-15)19-14-23(22-21-19)17-10-12-18(13-11-17)26(20,24)25/h6-14H,2-5H2,1H3,(H2,20,24,25)
InChIKeyAAZAAXDFAJKPGR-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.31
Rot. Bonds7

About 4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide

4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide (PubChem CID 118711613) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide
PubChem CID118711613
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide
SMILESCCCCCc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIInChI=1S/C19H22N4O2S/c1-2-3-4-5-15-6-8-16(9-7-15)19-14-23(22-21-19)17-10-12-18(13-11-17)26(20,24)25/h6-14H,2-5H2,1H3,(H2,20,24,25)
InChIKeyAAZAAXDFAJKPGR-UHFFFAOYSA-N
XLogP3.31
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide (CID 118711613) is 4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide is CCCCCc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1.
What is the InChIKey of 4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide?
The InChIKey is AAZAAXDFAJKPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-2-3-4-5-15-6-8-16(9-7-15)19-14-23(22-21-19)17-10-12-18(13-11-17)26(20,24)25/h6-14H,2-5H2,1H3,(H2,20,24,25).
What are the key properties of 4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide?
4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 370.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118711613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).