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

C15H15FN6O3S — CID 19640470

IUPAC3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCn2cc([N+](=O)[O-])cn2)n1C
InChIInChI=1S/C15H15FN6O3S/c1-10(25-13-5-3-11(16)4-6-13)14-18-19-15(20(14)2)26-9-21-8-12(7-17-21)22(23)24/h3-8,10H,9H2,1-2H3
InChIKeyLUBCJWVFKUJDPK-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.95
Rot. Bonds7

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

3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19640470) has the molecular formula C15H15FN6O3S and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID19640470
Molecular FormulaC15H15FN6O3S
Molecular Weight378.39 g/mol
Exact Mass378.09
IUPAC Name3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCn2cc([N+](=O)[O-])cn2)n1C
InChIInChI=1S/C15H15FN6O3S/c1-10(25-13-5-3-11(16)4-6-13)14-18-19-15(20(14)2)26-9-21-8-12(7-17-21)22(23)24/h3-8,10H,9H2,1-2H3
InChIKeyLUBCJWVFKUJDPK-UHFFFAOYSA-N
XLogP2.95
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.95
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-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17268863
4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19635961
3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19716399
3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17307754
3-benzyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17264351
N-(2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307040
N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306719
2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7321169
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19640474
3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643286
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 43868616
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868177

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (CID 19640470) is 3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is CC(Oc1ccc(F)cc1)c1nnc(SCn2cc([N+](=O)[O-])cn2)n1C.
What is the InChIKey of 3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is LUBCJWVFKUJDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6O3S/c1-10(25-13-5-3-11(16)4-6-13)14-18-19-15(20(14)2)26-9-21-8-12(7-17-21)22(23)24/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 378.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenoxy)ethyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19640470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).