4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole

C21H25N3O3S2 — CID 23407446

IUPAC4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCCCOc1ccccc1
InChIInChI=1S/C21H25N3O3S2/c1-3-24-20(16-29(25,26)19-12-10-17(2)11-13-19)22-23-21(24)28-15-7-14-27-18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-16H2,1-2H3
InChIKeyQCYAFOWCLWVHDU-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.14
Rot. Bonds10

About 4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole

4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole (PubChem CID 23407446) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
PubChem CID23407446
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCCCOc1ccccc1
InChIInChI=1S/C21H25N3O3S2/c1-3-24-20(16-29(25,26)19-12-10-17(2)11-13-19)22-23-21(24)28-15-7-14-27-18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-16H2,1-2H3
InChIKeyQCYAFOWCLWVHDU-UHFFFAOYSA-N
XLogP4.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23407965
3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407697
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407698
[4-ethyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313986
3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 23406690
4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 23407193
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 23407331
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23406938
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23407478
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 23407480
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole (CID 23407446) is 4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole is CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCCCOc1ccccc1.
What is the InChIKey of 4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole?
The InChIKey is QCYAFOWCLWVHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-3-24-20(16-29(25,26)19-12-10-17(2)11-13-19)22-23-21(24)28-15-7-14-27-18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-16H2,1-2H3.
What are the key properties of 4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole?
4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole has a molecular weight of 431.58 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 23407446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).