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

C20H12Cl2F3N3 — CID 11582570

IUPAC3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1-c1cc(Cl)c2ccccc2c1Cl
InChIInChI=1S/C20H12Cl2F3N3/c1-28-18(13-8-4-5-9-15(13)20(23,24)25)26-27-19(28)14-10-16(21)11-6-2-3-7-12(11)17(14)22/h2-10H,1H3
InChIKeyNYQVDKXAOAIFAP-UHFFFAOYSA-N
MW422.24 g/mol
LogP6.63
Rot. Bonds2

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

3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11582570) has the molecular formula C20H12Cl2F3N3 and a molecular weight of 422.24 g/mol. Its IUPAC name is 3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11582570
Molecular FormulaC20H12Cl2F3N3
Molecular Weight422.24 g/mol
Exact Mass421.04
IUPAC Name3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1-c1cc(Cl)c2ccccc2c1Cl
InChIInChI=1S/C20H12Cl2F3N3/c1-28-18(13-8-4-5-9-15(13)20(23,24)25)26-27-19(28)14-10-16(21)11-6-2-3-7-12(11)17(14)22/h2-10H,1H3
InChIKeyNYQVDKXAOAIFAP-UHFFFAOYSA-N
XLogP6.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.24
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11582570) is 3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1cc(Cl)c2ccccc2c1Cl.
What is the InChIKey of 3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is NYQVDKXAOAIFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3N3/c1-28-18(13-8-4-5-9-15(13)20(23,24)25)26-27-19(28)14-10-16(21)11-6-2-3-7-12(11)17(14)22/h2-10H,1H3.
What are the key properties of 3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 422.24 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11582570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).