4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide

C22H25F3N6O2 — CID 27688708

IUPAC4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25F3N6O2/c1-12-16(13(2)31-20(26-12)27-19(30-31)22(23,24)25)10-11-17(32)28-29-18(33)14-6-8-15(9-7-14)21(3,4)5/h6-9H,10-11H2,1-5H3,(H,28,32)(H,29,33)
InChIKeyXZKZUVSEKAXQIL-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.45
Rot. Bonds4

About 4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide

4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide (PubChem CID 27688708) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide.

Molecular Properties

Compound Name4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide
PubChem CID27688708
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25F3N6O2/c1-12-16(13(2)31-20(26-12)27-19(30-31)22(23,24)25)10-11-17(32)28-29-18(33)14-6-8-15(9-7-14)21(3,4)5/h6-9H,10-11H2,1-5H3,(H,28,32)(H,29,33)
InChIKeyXZKZUVSEKAXQIL-UHFFFAOYSA-N
XLogP3.45
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide?
The IUPAC name of 4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide (CID 27688708) is 4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide.
What is the SMILES notation for 4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide?
The canonical SMILES for 4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide?
The InChIKey is XZKZUVSEKAXQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c1-12-16(13(2)31-20(26-12)27-19(30-31)22(23,24)25)10-11-17(32)28-29-18(33)14-6-8-15(9-7-14)21(3,4)5/h6-9H,10-11H2,1-5H3,(H,28,32)(H,29,33).
What are the key properties of 4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide?
4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide has a molecular weight of 462.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide is sourced from PubChem (CID 27688708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).