3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole

C20H23N3OS — CID 112776985

IUPAC3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCCn1c(Cc2ccccc2)nnc1SCCOc1ccccc1C
InChIInChI=1S/C20H23N3OS/c1-3-23-19(15-17-10-5-4-6-11-17)21-22-20(23)25-14-13-24-18-12-8-7-9-16(18)2/h4-12H,3,13-15H2,1-2H3
InChIKeyLAUNVAVRDVIGBK-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.37
Rot. Bonds8

About 3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole

3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 112776985) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID112776985
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCCn1c(Cc2ccccc2)nnc1SCCOc1ccccc1C
InChIInChI=1S/C20H23N3OS/c1-3-23-19(15-17-10-5-4-6-11-17)21-22-20(23)25-14-13-24-18-12-8-7-9-16(18)2/h4-12H,3,13-15H2,1-2H3
InChIKeyLAUNVAVRDVIGBK-UHFFFAOYSA-N
XLogP4.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.37
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

3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832
(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl-trimethylsilane
CID 56570814
[4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313631
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085
3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 84603303
3-benzyl-4-propyl-5-propylsulfanyl-1,2,4-triazole
CID 126108779
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 3483037
3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 112775652
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 126174272
4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 112785571
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (CID 112776985) is 3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is CCn1c(Cc2ccccc2)nnc1SCCOc1ccccc1C.
What is the InChIKey of 3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is LAUNVAVRDVIGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-3-23-19(15-17-10-5-4-6-11-17)21-22-20(23)25-14-13-24-18-12-8-7-9-16(18)2/h4-12H,3,13-15H2,1-2H3.
What are the key properties of 3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 353.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 112776985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).