3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole

C14H19N3OS — CID 1153184

IUPAC3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCn1c(COc2cccc(C)c2C)nnc1SC
InChIInChI=1S/C14H19N3OS/c1-5-17-13(15-16-14(17)19-4)9-18-12-8-6-7-10(2)11(12)3/h6-8H,5,9H2,1-4H3
InChIKeyPCWPYVHGBYBIAJ-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.22
Rot. Bonds5

About 3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole

3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 1153184) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID1153184
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCn1c(COc2cccc(C)c2C)nnc1SC
InChIInChI=1S/C14H19N3OS/c1-5-17-13(15-16-14(17)19-4)9-18-12-8-6-7-10(2)11(12)3/h6-8H,5,9H2,1-4H3
InChIKeyPCWPYVHGBYBIAJ-UHFFFAOYSA-N
XLogP3.22
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole
CID 862872
4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
CID 862964
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21166324
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1153210
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21166348
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 1153202
N-(2,5-dimethoxyphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166352
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1153201
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153640
N-(1,3-benzothiazol-2-yl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166376
3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17304972
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153207

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole (CID 1153184) is 3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole is CCn1c(COc2cccc(C)c2C)nnc1SC.
What is the InChIKey of 3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is PCWPYVHGBYBIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-5-17-13(15-16-14(17)19-4)9-18-12-8-6-7-10(2)11(12)3/h6-8H,5,9H2,1-4H3.
What are the key properties of 3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole?
3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 277.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 1153184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).