3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole

C18H22FN5OS — CID 16880818

IUPAC3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCOc1nn(CC)cc1-c1nnc(SCc2ccccc2F)n1CC
InChIInChI=1S/C18H22FN5OS/c1-4-23-11-14(17(22-23)25-6-3)16-20-21-18(24(16)5-2)26-12-13-9-7-8-10-15(13)19/h7-11H,4-6,12H2,1-3H3
InChIKeyZSWWRILSSWLPTD-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.01
Rot. Bonds8

About 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole

3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 16880818) has the molecular formula C18H22FN5OS and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID16880818
Molecular FormulaC18H22FN5OS
Molecular Weight375.47 g/mol
Exact Mass375.15
IUPAC Name3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCOc1nn(CC)cc1-c1nnc(SCc2ccccc2F)n1CC
InChIInChI=1S/C18H22FN5OS/c1-4-23-11-14(17(22-23)25-6-3)16-20-21-18(24(16)5-2)26-12-13-9-7-8-10-15(13)19/h7-11H,4-6,12H2,1-3H3
InChIKeyZSWWRILSSWLPTD-UHFFFAOYSA-N
XLogP4.01
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
CID 16880674
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazole
CID 16880841
3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 16880811
2-[4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 938037
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16880833
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-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642509
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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16880776
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2482234
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16880799

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 16880818) is 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole is CCOc1nn(CC)cc1-c1nnc(SCc2ccccc2F)n1CC.
What is the InChIKey of 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is ZSWWRILSSWLPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5OS/c1-4-23-11-14(17(22-23)25-6-3)16-20-21-18(24(16)5-2)26-12-13-9-7-8-10-15(13)19/h7-11H,4-6,12H2,1-3H3.
What are the key properties of 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 375.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 16880818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).