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

C20H13ClF3N3 — CID 11589149

IUPAC3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2cc3ccccc3cc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H13ClF3N3/c1-27-18(14-8-4-5-9-16(14)20(22,23)24)25-26-19(27)15-10-12-6-2-3-7-13(12)11-17(15)21/h2-11H,1H3
InChIKeyPOYZNCSBPDZNDU-UHFFFAOYSA-N
MW387.79 g/mol
LogP5.97
Rot. Bonds2

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

3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11589149) has the molecular formula C20H13ClF3N3 and a molecular weight of 387.79 g/mol. Its IUPAC name is 3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11589149
Molecular FormulaC20H13ClF3N3
Molecular Weight387.79 g/mol
Exact Mass387.08
IUPAC Name3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2cc3ccccc3cc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H13ClF3N3/c1-27-18(14-8-4-5-9-16(14)20(22,23)24)25-26-19(27)15-10-12-6-2-3-7-13(12)11-17(15)21/h2-11H,1H3
InChIKeyPOYZNCSBPDZNDU-UHFFFAOYSA-N
XLogP5.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.79
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11589149) is 3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2cc3ccccc3cc2Cl)nnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is POYZNCSBPDZNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3/c1-27-18(14-8-4-5-9-16(14)20(22,23)24)25-26-19(27)15-10-12-6-2-3-7-13(12)11-17(15)21/h2-11H,1H3.
What are the key properties of 3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 387.79 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11589149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).