4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole

C13H21N5O2S — CID 16880466

IUPAC4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole
SMILESCCCSc1nnc(-c2cn(C)nc2OC)n1CCOC
InChIInChI=1S/C13H21N5O2S/c1-5-8-21-13-15-14-11(18(13)6-7-19-3)10-9-17(2)16-12(10)20-4/h9H,5-8H2,1-4H3
InChIKeyWCPGXMALWWLSDL-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.84
Rot. Bonds8

About 4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole

4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole (PubChem CID 16880466) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole
PubChem CID16880466
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole
SMILESCCCSc1nnc(-c2cn(C)nc2OC)n1CCOC
InChIInChI=1S/C13H21N5O2S/c1-5-8-21-13-15-14-11(18(13)6-7-19-3)10-9-17(2)16-12(10)20-4/h9H,5-8H2,1-4H3
InChIKeyWCPGXMALWWLSDL-UHFFFAOYSA-N
XLogP1.84
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
CID 16880341
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
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
CID 16880445
N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880509
1-(4-chlorophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16880463
ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 16880297
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
N-tert-butyl-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880308
ethyl 4-[[2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16880386

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole (CID 16880466) is 4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole is CCCSc1nnc(-c2cn(C)nc2OC)n1CCOC.
What is the InChIKey of 4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole?
The InChIKey is WCPGXMALWWLSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-5-8-21-13-15-14-11(18(13)6-7-19-3)10-9-17(2)16-12(10)20-4/h9H,5-8H2,1-4H3.
What are the key properties of 4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole?
4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole has a molecular weight of 311.41 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 16880466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).