3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C21H15ClF3N3O — CID 11538963

IUPAC3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc(Cl)c2ccccc12
InChIInChI=1S/C21H15ClF3N3O/c1-28-19(14-9-5-6-10-16(14)21(23,24)25)26-27-20(28)15-11-17(22)12-7-3-4-8-13(12)18(15)29-2/h3-11H,1-2H3
InChIKeyWKSQNQABLSQCGP-UHFFFAOYSA-N
MW417.82 g/mol
LogP5.98
Rot. Bonds3

About 3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11538963) has the molecular formula C21H15ClF3N3O and a molecular weight of 417.82 g/mol. Its IUPAC name is 3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11538963
Molecular FormulaC21H15ClF3N3O
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc(Cl)c2ccccc12
InChIInChI=1S/C21H15ClF3N3O/c1-28-19(14-9-5-6-10-16(14)21(23,24)25)26-27-20(28)15-11-17(22)12-7-3-4-8-13(12)18(15)29-2/h3-11H,1-2H3
InChIKeyWKSQNQABLSQCGP-UHFFFAOYSA-N
XLogP5.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.82
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-Methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11199934
3-(7-Chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11683156
3-(7-Chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-(2-methylsulfonylphenyl)-1,2,4-triazole
CID 44448422
3-(4-Chloro-3-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44448462
3-(4-((4-chlorophenoxy)methyl)bicyclo[2.2.2]octan-1-yl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
CID 54587090
7-Chloro-2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]naphthalen-1-ol
CID 136036583
3-(2-Chlorophenyl)-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 11523216
3-[4-(4-Chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11582768
3-(5-Chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11596878
3-(2,4-Dichlorophenyl)-5-[2-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazole
CID 11603127
3-(2-Chlorophenyl)-5-[2-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazole
CID 11616978
3-[2-(4-Chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11618832

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11538963) is 3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is COc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc(Cl)c2ccccc12.
What is the InChIKey of 3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is WKSQNQABLSQCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O/c1-28-19(14-9-5-6-10-16(14)21(23,24)25)26-27-20(28)15-11-17(22)12-7-3-4-8-13(12)18(15)29-2/h3-11H,1-2H3.
What are the key properties of 3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 417.82 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11538963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).