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

C21H16F3N3 — CID 11523500

IUPAC4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1ccc2ccccc2c1-c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C21H16F3N3/c1-13-11-12-14-7-3-4-8-15(14)18(13)20-26-25-19(27(20)2)16-9-5-6-10-17(16)21(22,23)24/h3-12H,1-2H3
InChIKeyVMCSHTAQJOUXFS-UHFFFAOYSA-N
MW367.37 g/mol
LogP5.63
Rot. Bonds2

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

4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11523500) has the molecular formula C21H16F3N3 and a molecular weight of 367.37 g/mol. Its IUPAC name is 4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11523500
Molecular FormulaC21H16F3N3
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1ccc2ccccc2c1-c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C21H16F3N3/c1-13-11-12-14-7-3-4-8-15(14)18(13)20-26-25-19(27(20)2)16-9-5-6-10-17(16)21(22,23)24/h3-12H,1-2H3
InChIKeyVMCSHTAQJOUXFS-UHFFFAOYSA-N
XLogP5.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.37
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11523500) is 4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cc1ccc2ccccc2c1-c1nnc(-c2ccccc2C(F)(F)F)n1C.
What is the InChIKey of 4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is VMCSHTAQJOUXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3/c1-13-11-12-14-7-3-4-8-15(14)18(13)20-26-25-19(27(20)2)16-9-5-6-10-17(16)21(22,23)24/h3-12H,1-2H3.
What are the key properties of 4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 367.37 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylnaphthalen-1-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11523500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).