3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole

C17H21N5OS — CID 16880674

IUPAC3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
SMILESCCOc1nn(CC)cc1-c1nnc(SCc2ccccc2)n1C
InChIInChI=1S/C17H21N5OS/c1-4-22-11-14(16(20-22)23-5-2)15-18-19-17(21(15)3)24-12-13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3
InChIKeyXUJXSDWDHUYNMC-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.39
Rot. Bonds7

About 3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole

3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole (PubChem CID 16880674) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
PubChem CID16880674
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
SMILESCCOc1nn(CC)cc1-c1nnc(SCc2ccccc2)n1C
InChIInChI=1S/C17H21N5OS/c1-4-22-11-14(16(20-22)23-5-2)15-18-19-17(21(15)3)24-12-13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3
InChIKeyXUJXSDWDHUYNMC-UHFFFAOYSA-N
XLogP3.39
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
CID 16880600
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 16880673
3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 16880818
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 16880702
3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 16880811
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazole
CID 16880841
N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880713
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 16880744
4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 1435146
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
1-ethyl-4-phenyl-3-phenylmethoxypyrazole
CID 174513301
4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731871

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole (CID 16880674) is 3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole is CCOc1nn(CC)cc1-c1nnc(SCc2ccccc2)n1C.
What is the InChIKey of 3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The InChIKey is XUJXSDWDHUYNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-4-22-11-14(16(20-22)23-5-2)15-18-19-17(21(15)3)24-12-13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole has a molecular weight of 343.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 16880674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).