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

C16H17ClN6O3S — CID 21164089

IUPAC3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(COc2cc(C)ccc2Cl)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C16H17ClN6O3S/c1-3-22-15(9-26-14-6-11(2)4-5-13(14)17)19-20-16(22)27-10-21-8-12(7-18-21)23(24)25/h4-8H,3,9-10H2,1-2H3
InChIKeyGHUOXXYFRNHJHU-UHFFFAOYSA-N
MW408.87 g/mol
LogP3.69
Rot. Bonds8

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

3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 21164089) has the molecular formula C16H17ClN6O3S and a molecular weight of 408.87 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID21164089
Molecular FormulaC16H17ClN6O3S
Molecular Weight408.87 g/mol
Exact Mass408.08
IUPAC Name3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(COc2cc(C)ccc2Cl)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C16H17ClN6O3S/c1-3-22-15(9-26-14-6-11(2)4-5-13(14)17)19-20-16(22)27-10-21-8-12(7-18-21)23(24)25/h4-8H,3,9-10H2,1-2H3
InChIKeyGHUOXXYFRNHJHU-UHFFFAOYSA-N
XLogP3.69
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.69
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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Launch Full Analysis

Related Compounds

N-(2-chloro-5-nitrophenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5133278
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-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634748
4-ethyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazole
CID 17266593
3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19728528
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 21164052
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 17304167
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 21164063
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21167018
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21167004
4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19635961

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (CID 21164089) is 3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is CCn1c(COc2cc(C)ccc2Cl)nnc1SCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is GHUOXXYFRNHJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O3S/c1-3-22-15(9-26-14-6-11(2)4-5-13(14)17)19-20-16(22)27-10-21-8-12(7-18-21)23(24)25/h4-8H,3,9-10H2,1-2H3.
What are the key properties of 3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 408.87 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 21164089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).