1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole

C10H8F3N3O — CID 13418326

IUPAC1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole
SMILESCOc1ccc(-n2cc(C(F)(F)F)nn2)cc1
InChIInChI=1S/C10H8F3N3O/c1-17-8-4-2-7(3-5-8)16-6-9(14-15-16)10(11,12)13/h2-6H,1H3
InChIKeySGVFXSHNAHGRST-UHFFFAOYSA-N
MW243.19 g/mol
LogP2.29
Rot. Bonds2

About 1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole

1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole (PubChem CID 13418326) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole
PubChem CID13418326
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole
SMILESCOc1ccc(-n2cc(C(F)(F)F)nn2)cc1
InChIInChI=1S/C10H8F3N3O/c1-17-8-4-2-7(3-5-8)16-6-9(14-15-16)10(11,12)13/h2-6H,1H3
InChIKeySGVFXSHNAHGRST-UHFFFAOYSA-N
XLogP2.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole?
The IUPAC name of 1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole (CID 13418326) is 1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole is COc1ccc(-n2cc(C(F)(F)F)nn2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole?
The InChIKey is SGVFXSHNAHGRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c1-17-8-4-2-7(3-5-8)16-6-9(14-15-16)10(11,12)13/h2-6H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole?
1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole has a molecular weight of 243.19 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(trifluoromethyl)triazole is sourced from PubChem (CID 13418326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).