4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole

C17H25N3O2S — CID 102177684

IUPAC4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole
SMILESCCCCCCc1cn(CCS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C17H25N3O2S/c1-3-4-5-6-7-16-14-20(19-18-16)12-13-23(21,22)17-10-8-15(2)9-11-17/h8-11,14H,3-7,12-13H2,1-2H3
InChIKeyVOODKLJMWROFDK-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.18
Rot. Bonds9

About 4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole

4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole (PubChem CID 102177684) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole.

Molecular Properties

Compound Name4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole
PubChem CID102177684
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole
SMILESCCCCCCc1cn(CCS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C17H25N3O2S/c1-3-4-5-6-7-16-14-20(19-18-16)12-13-23(21,22)17-10-8-15(2)9-11-17/h8-11,14H,3-7,12-13H2,1-2H3
InChIKeyVOODKLJMWROFDK-UHFFFAOYSA-N
XLogP3.18
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 22628762
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CID 146568784
2-(4-heptyltriazol-1-yl)ethanethiol
CID 130281012
4-[1-(2-ethylsulfonylethyl)triazol-4-yl]butan-1-amine
CID 113424701
4-hexyl-1-(4-methylphenyl)triazole
CID 102278184
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
1-hex-5-enyl-4-undecyltriazole
CID 170718913
1-(2-methylpropyl)-4-octyltriazole
CID 163401173

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole?
The IUPAC name of 4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole (CID 102177684) is 4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole.
What is the SMILES notation for 4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole?
The canonical SMILES for 4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole is CCCCCCc1cn(CCS(=O)(=O)c2ccc(C)cc2)nn1.
What is the InChIKey of 4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole?
The InChIKey is VOODKLJMWROFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-3-4-5-6-7-16-14-20(19-18-16)12-13-23(21,22)17-10-8-15(2)9-11-17/h8-11,14H,3-7,12-13H2,1-2H3.
What are the key properties of 4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole?
4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole has a molecular weight of 335.47 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole is sourced from PubChem (CID 102177684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).