3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole

C8H15N3OS — CID 100686943

IUPAC3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole
SMILESCCOCSc1nnc(CC)n1C
InChIInChI=1S/C8H15N3OS/c1-4-7-9-10-8(11(7)3)13-6-12-5-2/h4-6H2,1-3H3
InChIKeyKXTQHCHQBVIFQC-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.46
Rot. Bonds5

About 3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole

3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole (PubChem CID 100686943) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole
PubChem CID100686943
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole
SMILESCCOCSc1nnc(CC)n1C
InChIInChI=1S/C8H15N3OS/c1-4-7-9-10-8(11(7)3)13-6-12-5-2/h4-6H2,1-3H3
InChIKeyKXTQHCHQBVIFQC-UHFFFAOYSA-N
XLogP1.46
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 130751902
3,5-diethyl-4-methyl-1,2,4-triazole
CID 59273822
3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole
CID 84588983
(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanol
CID 126994903
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
CID 17374413
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383
2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010054
N-(3,5-dimethylphenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716372
3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 86815189
N-(4-chlorophenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468421
3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19716399

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole (CID 100686943) is 3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole is CCOCSc1nnc(CC)n1C.
What is the InChIKey of 3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole?
The InChIKey is KXTQHCHQBVIFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-4-7-9-10-8(11(7)3)13-6-12-5-2/h4-6H2,1-3H3.
What are the key properties of 3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole?
3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole has a molecular weight of 201.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 100686943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).