3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide (PubChem CID 27567208) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide.

Molecular Properties

Compound Name	3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide
PubChem CID	27567208
Molecular Formula	C20H21F3N6O3
Molecular Weight	450.42 g/mol
Exact Mass	450.16
IUPAC Name	3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide
SMILES	Cc1cccc(OCC(=O)NNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c1
InChI	InChI=1S/C20H21F3N6O3/c1-11-5-4-6-14(9-11)32-10-17(31)27-26-16(30)8-7-15-12(2)24-19-25-18(20(21,22)23)28-29(19)13(15)3/h4-6,9H,7-8,10H2,1-3H3,(H,26,30)(H,27,31)
InChIKey	FNKAQBANEMQLDH-UHFFFAOYSA-N
XLogP	2.23
TPSA	110.51 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide?

The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide (CID 27567208) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide.

What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide?

The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide is Cc1cccc(OCC(=O)NNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c1.

What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide?

The InChIKey is FNKAQBANEMQLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-11-5-4-6-14(9-11)32-10-17(31)27-26-16(30)8-7-15-12(2)24-19-25-18(20(21,22)23)28-29(19)13(15)3/h4-6,9H,7-8,10H2,1-3H3,(H,26,30)(H,27,31).

What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide?

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide has a molecular weight of 450.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide is sourced from PubChem (CID 27567208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).