3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole

C20H20ClN3O — CID 10473292

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIInChI=1S/C20H20ClN3O/c1-24-18(16-6-3-4-7-17(16)25-2)22-23-19(24)20(12-5-13-20)14-8-10-15(21)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3
InChIKeyZVHDYQKHKNEHDW-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.61
Rot. Bonds4

About 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole

3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 10473292) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID10473292
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIInChI=1S/C20H20ClN3O/c1-24-18(16-6-3-4-7-17(16)25-2)22-23-19(24)20(12-5-13-20)14-8-10-15(21)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3
InChIKeyZVHDYQKHKNEHDW-UHFFFAOYSA-N
XLogP4.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-Chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11683156
4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenol
CID 135612240
3-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenol
CID 44576636
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(2-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 10250842
3-(1-(4-chlorophenyl)cyclobutyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10474399
4-Methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11625219
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(4-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 11742158
3-(2,3-Dichlorophenyl)-4-[(2-methoxyphenyl)methyl]-1,2,4-triazole
CID 16678386
2-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenol
CID 135465949
4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)-2-fluorophenol
CID 135492551
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11178740
(S)-[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine; hydrochloride
CID 11212115

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole (CID 10473292) is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole is COc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is ZVHDYQKHKNEHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-24-18(16-6-3-4-7-17(16)25-2)22-23-19(24)20(12-5-13-20)14-8-10-15(21)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 353.85 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 10473292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).