3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C21H15ClF3N3O — CID 11596878

IUPAC3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1ccc2c(-c3nnc(-c4ccccc4C(F)(F)F)n3C)cccc2c1Cl
InChIInChI=1S/C21H15ClF3N3O/c1-28-19(14-8-5-7-13-12(14)10-11-17(29-2)18(13)22)26-27-20(28)15-6-3-4-9-16(15)21(23,24)25/h3-11H,1-2H3
InChIKeyFWDPOAPCQUFKJP-UHFFFAOYSA-N
MW417.82 g/mol
LogP5.98
Rot. Bonds3

About 3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11596878) has the molecular formula C21H15ClF3N3O and a molecular weight of 417.82 g/mol. Its IUPAC name is 3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11596878
Molecular FormulaC21H15ClF3N3O
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1ccc2c(-c3nnc(-c4ccccc4C(F)(F)F)n3C)cccc2c1Cl
InChIInChI=1S/C21H15ClF3N3O/c1-28-19(14-8-5-7-13-12(14)10-11-17(29-2)18(13)22)26-27-20(28)15-6-3-4-9-16(15)21(23,24)25/h3-11H,1-2H3
InChIKeyFWDPOAPCQUFKJP-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-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11596878) is 3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is COc1ccc2c(-c3nnc(-c4ccccc4C(F)(F)F)n3C)cccc2c1Cl.
What is the InChIKey of 3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is FWDPOAPCQUFKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O/c1-28-19(14-8-5-7-13-12(14)10-11-17(29-2)18(13)22)26-27-20(28)15-6-3-4-9-16(15)21(23,24)25/h3-11H,1-2H3.
What are the key properties of 3-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(5-chloro-6-methoxynaphthalen-1-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-(5-chloro-6-methoxynaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11596878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).