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

C18H22N6O3S — CID 16880811

IUPAC3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCOc1nn(CC)cc1-c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1CC
InChIInChI=1S/C18H22N6O3S/c1-4-22-11-15(17(21-22)27-6-3)16-19-20-18(23(16)5-2)28-12-13-7-9-14(10-8-13)24(25)26/h7-11H,4-6,12H2,1-3H3
InChIKeyZTFGJCRWUQWEMO-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.78
Rot. Bonds9

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

3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 16880811) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID16880811
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCOc1nn(CC)cc1-c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1CC
InChIInChI=1S/C18H22N6O3S/c1-4-22-11-15(17(21-22)27-6-3)16-19-20-18(23(16)5-2)28-12-13-7-9-14(10-8-13)24(25)26/h7-11H,4-6,12H2,1-3H3
InChIKeyZTFGJCRWUQWEMO-UHFFFAOYSA-N
XLogP3.78
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 16880818
3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
CID 16880674
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16880833
3-[(4-chlorophenoxy)methyl]-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4641181
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
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-methoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 3641869
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
ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 9387349
3-(2-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 1423139
3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 16880811) is 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is CCOc1nn(CC)cc1-c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1CC.
What is the InChIKey of 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is ZTFGJCRWUQWEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-4-22-11-15(17(21-22)27-6-3)16-19-20-18(23(16)5-2)28-12-13-7-9-14(10-8-13)24(25)26/h7-11H,4-6,12H2,1-3H3.
What are the key properties of 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 402.48 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 16880811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).