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

C21H16F3N3O — CID 11199934

IUPAC3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccccc12
InChIInChI=1S/C21H16F3N3O/c1-27-19(15-9-5-6-10-17(15)21(22,23)24)25-26-20(27)16-12-11-13-7-3-4-8-14(13)18(16)28-2/h3-12H,1-2H3
InChIKeyJHFZCCZCHICRJQ-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.33
Rot. Bonds3

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

3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11199934) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11199934
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccccc12
InChIInChI=1S/C21H16F3N3O/c1-27-19(15-9-5-6-10-17(15)21(22,23)24)25-26-20(27)16-12-11-13-7-3-4-8-14(13)18(16)28-2/h3-12H,1-2H3
InChIKeyJHFZCCZCHICRJQ-UHFFFAOYSA-N
XLogP5.33
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-Chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11683156
3-(4-Chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11538963
4-Methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11625219
5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
CID 11431638
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-propyl-[1-(4-trifluoromethyl-phenyl)-propyl]-amine
CID 11442212
5-(3-Methoxy-phenyl)-3-naphthalen-2-ylmethyl-1H-[1,2,4]triazole
CID 44379977
3-(4-Chloro-3-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44448462
7-Chloro-2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]naphthalen-1-ol
CID 136036583
N-(cyclopropylmethyl)-5-(6-methoxynaphthalen-1-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine
CID 44337085
3-[4-Fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole
CID 10405661
5-[4-Fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole
CID 10405662
4-Methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11530529

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11199934) is 3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is COc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccccc12.
What is the InChIKey of 3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is JHFZCCZCHICRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-27-19(15-9-5-6-10-17(15)21(22,23)24)25-26-20(27)16-12-11-13-7-3-4-8-14(13)18(16)28-2/h3-12H,1-2H3.
What are the key properties of 3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 383.37 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11199934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).