5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium

C11H9F3N3Y- — CID 59532599

IUPAC5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium
SMILESCc1c[c-]ccc1-n1nc(C(F)(F)F)nc1C.[Y]
InChIInChI=1S/C11H9F3N3.Y/c1-7-5-3-4-6-9(7)17-8(2)15-10(16-17)11(12,13)14;/h4-6H,1-2H3;/q-1;
InChIKeyAPTKKJICVGIKHZ-UHFFFAOYSA-N
MW329.11 g/mol
LogP2.70
Rot. Bonds1

About 5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium

5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium (PubChem CID 59532599) has the molecular formula C11H9F3N3Y- and a molecular weight of 329.11 g/mol. Its IUPAC name is 5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium.

Molecular Properties

Compound Name5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium
PubChem CID59532599
Molecular FormulaC11H9F3N3Y-
Molecular Weight329.11 g/mol
Exact Mass328.98
IUPAC Name5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium
SMILESCc1c[c-]ccc1-n1nc(C(F)(F)F)nc1C.[Y]
InChIInChI=1S/C11H9F3N3.Y/c1-7-5-3-4-6-9(7)17-8(2)15-10(16-17)11(12,13)14;/h4-6H,1-2H3;/q-1;
InChIKeyAPTKKJICVGIKHZ-UHFFFAOYSA-N
XLogP2.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[(2E)-4-methylpenta-2,4-dien-2-yl]-5-(trifluoromethyl)-1,2,4-triazole
CID 141951063
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 153554256
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 153554257
CID 57621496
CID 57621496
CID 57621508
CID 57621508
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)-4-ethenyl-6-methylidenepyridin-1-ide
CID 123725012
3,5-Dimethyl-1-(2-methylbenzene-4-id-1-yl)-1,2,4-triazole;yttrium
CID 159192408
4-Cyclohexa-1,5-dien-1-yl-3,5-dimethyl-1,2,4-triazole
CID 144668193

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium?
The IUPAC name of 5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium (CID 59532599) is 5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium.
What is the SMILES notation for 5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium?
The canonical SMILES for 5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium is Cc1c[c-]ccc1-n1nc(C(F)(F)F)nc1C.[Y].
What is the InChIKey of 5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium?
The InChIKey is APTKKJICVGIKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N3.Y/c1-7-5-3-4-6-9(7)17-8(2)15-10(16-17)11(12,13)14;/h4-6H,1-2H3;/q-1;.
What are the key properties of 5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium?
5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium has a molecular weight of 329.11 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylbenzene-4-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;yttrium is sourced from PubChem (CID 59532599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).