3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole

C17H25N3OS — CID 112773934

IUPAC3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole
SMILESCCSc1nnc(COc2ccc(CC)cc2)n1CC(C)C
InChIInChI=1S/C17H25N3OS/c1-5-14-7-9-15(10-8-14)21-12-16-18-19-17(22-6-2)20(16)11-13(3)4/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeySTEBRSLAQDQLMH-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.19
Rot. Bonds8

About 3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole

3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 112773934) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID112773934
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole
SMILESCCSc1nnc(COc2ccc(CC)cc2)n1CC(C)C
InChIInChI=1S/C17H25N3OS/c1-5-14-7-9-15(10-8-14)21-12-16-18-19-17(22-6-2)20(16)11-13(3)4/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeySTEBRSLAQDQLMH-UHFFFAOYSA-N
XLogP4.19
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7169940
5-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 30926260
2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55418214
4-ethyl-3-ethylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 862949
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazole
CID 19632150
2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027797
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2407759
4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19632148
[5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 22938543
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068
3-[(4-bromophenyl)methylsulfanyl]-5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 2463550
N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969171

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole (CID 112773934) is 3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole is CCSc1nnc(COc2ccc(CC)cc2)n1CC(C)C.
What is the InChIKey of 3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is STEBRSLAQDQLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-5-14-7-9-15(10-8-14)21-12-16-18-19-17(22-6-2)20(16)11-13(3)4/h7-10,13H,5-6,11-12H2,1-4H3.
What are the key properties of 3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole?
3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 319.47 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 112773934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).