3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C21H15ClF3N3O — CID 11683156

IUPAC3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccc(Cl)cc12
InChIInChI=1S/C21H15ClF3N3O/c1-28-19(14-5-3-4-6-17(14)21(23,24)25)26-27-20(28)15-10-8-12-7-9-13(22)11-16(12)18(15)29-2/h3-11H,1-2H3
InChIKeyQBIPYYXGZDQCLC-UHFFFAOYSA-N
MW417.82 g/mol
LogP5.98
Rot. Bonds3

About 3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11683156) has the molecular formula C21H15ClF3N3O and a molecular weight of 417.82 g/mol. Its IUPAC name is 3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11683156
Molecular FormulaC21H15ClF3N3O
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccc(Cl)cc12
InChIInChI=1S/C21H15ClF3N3O/c1-28-19(14-5-3-4-6-17(14)21(23,24)25)26-27-20(28)15-10-8-12-7-9-13(22)11-16(12)18(15)29-2/h3-11H,1-2H3
InChIKeyQBIPYYXGZDQCLC-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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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11683156) is 3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is COc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccc(Cl)cc12.
What is the InChIKey of 3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is QBIPYYXGZDQCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O/c1-28-19(14-5-3-4-6-17(14)21(23,24)25)26-27-20(28)15-10-8-12-7-9-13(22)11-16(12)18(15)29-2/h3-11H,1-2H3.
What are the key properties of 3-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(7-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-(7-chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11683156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).