4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole

C18H25N3O2S — CID 100707332

IUPAC4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCCO[C@H]2CCCCO2)nnc1-c1ccccc1C
InChIInChI=1S/C18H25N3O2S/c1-3-21-17(15-9-5-4-8-14(15)2)19-20-18(21)24-13-12-23-16-10-6-7-11-22-16/h4-5,8-9,16H,3,6-7,10-13H2,1-2H3/t16-/m0/s1
InChIKeyIFYIAQLGUXGCND-INIZCTEOSA-N
MW347.48 g/mol
LogP3.91
Rot. Bonds7

About 4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole

4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole (PubChem CID 100707332) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole
PubChem CID100707332
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCCO[C@H]2CCCCO2)nnc1-c1ccccc1C
InChIInChI=1S/C18H25N3O2S/c1-3-21-17(15-9-5-4-8-14(15)2)19-20-18(21)24-13-12-23-16-10-6-7-11-22-16/h4-5,8-9,16H,3,6-7,10-13H2,1-2H3/t16-/m0/s1
InChIKeyIFYIAQLGUXGCND-INIZCTEOSA-N
XLogP3.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 100706985
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1308693
3-cyclopropyl-5-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86924596
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 78774478
4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole
CID 86815340
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 135905109
3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 112775652
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
CID 17301499
N-cyclopentyl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78628306
N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 97350100
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30835308
3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 30777808

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole (CID 100707332) is 4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole is CCn1c(SCCO[C@H]2CCCCO2)nnc1-c1ccccc1C.
What is the InChIKey of 4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole?
The InChIKey is IFYIAQLGUXGCND-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-3-21-17(15-9-5-4-8-14(15)2)19-20-18(21)24-13-12-23-16-10-6-7-11-22-16/h4-5,8-9,16H,3,6-7,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole?
4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole has a molecular weight of 347.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 100707332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).