4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole

C14H19N3O3S — CID 94945269

IUPAC4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
SMILESCS(=O)(=O)Cc1cn(CCCCOc2ccccc2)nn1
InChIInChI=1S/C14H19N3O3S/c1-21(18,19)12-13-11-17(16-15-13)9-5-6-10-20-14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyPTXZEUKBPVHDSQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.68
Rot. Bonds8

About 4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole

4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole (PubChem CID 94945269) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
PubChem CID94945269
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
SMILESCS(=O)(=O)Cc1cn(CCCCOc2ccccc2)nn1
InChIInChI=1S/C14H19N3O3S/c1-21(18,19)12-13-11-17(16-15-13)9-5-6-10-20-14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyPTXZEUKBPVHDSQ-UHFFFAOYSA-N
XLogP1.68
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]ethanesulfonamide
CID 131961836
N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
CID 66192386
N-(4-methylphenyl)-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055234
ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
CID 82208989
[1-[2-(2-phenoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 62455620
N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055237
N-benzyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055260
2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid
CID 107461470
2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide
CID 126842180
4-[4-(phenoxymethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 119055253
1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole
CID 45378743
[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol
CID 82209490

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole?
The IUPAC name of 4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole (CID 94945269) is 4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole.
What is the SMILES notation for 4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole?
The canonical SMILES for 4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole is CS(=O)(=O)Cc1cn(CCCCOc2ccccc2)nn1.
What is the InChIKey of 4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole?
The InChIKey is PTXZEUKBPVHDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-21(18,19)12-13-11-17(16-15-13)9-5-6-10-20-14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3.
What are the key properties of 4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole?
4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole has a molecular weight of 309.39 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole is sourced from PubChem (CID 94945269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).