5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole

C11H10F3N3O — CID 167768163

IUPAC5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCOc1ccccc1Cc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C11H10F3N3O/c1-18-8-5-3-2-4-7(8)6-9-15-10(17-16-9)11(12,13)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyIESFVBVWQKNQKA-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.42
Rot. Bonds3

About 5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole

5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 167768163) has the molecular formula C11H10F3N3O and a molecular weight of 257.21 g/mol. Its IUPAC name is 5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID167768163
Molecular FormulaC11H10F3N3O
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Name5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCOc1ccccc1Cc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C11H10F3N3O/c1-18-8-5-3-2-4-7(8)6-9-15-10(17-16-9)11(12,13)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyIESFVBVWQKNQKA-UHFFFAOYSA-N
XLogP2.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
CID 167763290
1-[1-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine
CID 131921883
2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568896
2-chloro-5-methoxy-4-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568927
formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane
CID 154913533
1-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794329
2-[(2-methoxyphenyl)methyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135973576
2-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 61263830
5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 100978616
2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 96663708
6-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106769157
2-[(2-methoxyphenyl)methyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135494244

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 167768163) is 5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole is COc1ccccc1Cc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is IESFVBVWQKNQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-18-8-5-3-2-4-7(8)6-9-15-10(17-16-9)11(12,13)14/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 257.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 167768163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).