3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole

C14H19N3OS — CID 47135360

IUPAC3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCCOc2c(C)cccc2C)n[nH]1
InChIInChI=1S/C14H19N3OS/c1-4-12-15-14(17-16-12)19-9-8-18-13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3,(H,15,16,17)
InChIKeyGHSRYKFQOWOTOV-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.16
Rot. Bonds6

About 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole

3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole (PubChem CID 47135360) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole
PubChem CID47135360
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCCOc2c(C)cccc2C)n[nH]1
InChIInChI=1S/C14H19N3OS/c1-4-12-15-14(17-16-12)19-9-8-18-13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3,(H,15,16,17)
InChIKeyGHSRYKFQOWOTOV-UHFFFAOYSA-N
XLogP3.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 71888166
5-(5-chloro-2-methoxyphenyl)-3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 112786227
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]pyridine
CID 47105922
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 83478143
3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 4849812
2-[[5-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21378825
1,3-dimethyl-2-propoxybenzene
CID 579040
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378871
2-decoxy-1,3-dimethylbenzene
CID 83057478
2-[[5-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 21378891
5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole
CID 52635167
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole (CID 47135360) is 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole is CCc1nc(SCCOc2c(C)cccc2C)n[nH]1.
What is the InChIKey of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The InChIKey is GHSRYKFQOWOTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-12-15-14(17-16-12)19-9-8-18-13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole has a molecular weight of 277.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 47135360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).