4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole

C17H20N6O3S — CID 19635961

IUPAC4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)Oc1ccccc1C
InChIInChI=1S/C17H20N6O3S/c1-4-22-16(13(3)26-15-8-6-5-7-12(15)2)19-20-17(22)27-11-21-10-14(9-18-21)23(24)25/h5-10,13H,4,11H2,1-3H3
InChIKeyIPVKVIXOXUOCMN-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.60
Rot. Bonds8

About 4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole

4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19635961) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID19635961
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)Oc1ccccc1C
InChIInChI=1S/C17H20N6O3S/c1-4-22-16(13(3)26-15-8-6-5-7-12(15)2)19-20-17(22)27-11-21-10-14(9-18-21)23(24)25/h5-10,13H,4,11H2,1-3H3
InChIKeyIPVKVIXOXUOCMN-UHFFFAOYSA-N
XLogP3.60
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.60
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'}

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Related Compounds

3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17307754
4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19715793
3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17268863
4-ethyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazole
CID 17266593
3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19640470
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19720966
2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19635913
3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19728528
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635875
N-(2-chloro-5-nitrophenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636061
N-(4-acetylphenyl)-2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635938
N-cycloheptyl-2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635967

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (CID 19635961) is 4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)Oc1ccccc1C.
What is the InChIKey of 4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is IPVKVIXOXUOCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-4-22-16(13(3)26-15-8-6-5-7-12(15)2)19-20-17(22)27-11-21-10-14(9-18-21)23(24)25/h5-10,13H,4,11H2,1-3H3.
What are the key properties of 4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 388.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19635961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).