4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole

C12H19N5O2S — CID 16880341

IUPAC4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
SMILESCCn1c(SCCOC)nnc1-c1cn(C)nc1OC
InChIInChI=1S/C12H19N5O2S/c1-5-17-10(9-8-16(2)15-11(9)19-4)13-14-12(17)20-7-6-18-3/h8H,5-7H2,1-4H3
InChIKeyDBQNPGDCZYTRFA-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.45
Rot. Bonds7

About 4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole

4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole (PubChem CID 16880341) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
PubChem CID16880341
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
SMILESCCn1c(SCCOC)nnc1-c1cn(C)nc1OC
InChIInChI=1S/C12H19N5O2S/c1-5-17-10(9-8-16(2)15-11(9)19-4)13-14-12(17)20-7-6-18-3/h8H,5-7H2,1-4H3
InChIKeyDBQNPGDCZYTRFA-UHFFFAOYSA-N
XLogP1.45
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole
CID 16880466
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
CID 16880445
1-(4-chlorophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16880463
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880390
N-benzyl-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880394
N-(3-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880389
ethyl 4-[[2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16880386
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880453
N-(2-methoxyethyl)-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880309
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880368
N-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880508
N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880497

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole (CID 16880341) is 4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole is CCn1c(SCCOC)nnc1-c1cn(C)nc1OC.
What is the InChIKey of 4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole?
The InChIKey is DBQNPGDCZYTRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-5-17-10(9-8-16(2)15-11(9)19-4)13-14-12(17)20-7-6-18-3/h8H,5-7H2,1-4H3.
What are the key properties of 4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole?
4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole has a molecular weight of 297.38 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 16880341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).