2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide

C12H15F3N6O — CID 131945230

IUPAC2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CCCn2cccn2)n(CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)8-21-11(18-10(19-21)7-9(16)22)3-1-5-20-6-2-4-17-20/h2,4,6H,1,3,5,7-8H2,(H2,16,22)
InChIKeyONUWTAICTBABHE-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.70
Rot. Bonds7

About 2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide

2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 131945230) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is 2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID131945230
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CCCn2cccn2)n(CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)8-21-11(18-10(19-21)7-9(16)22)3-1-5-20-6-2-4-17-20/h2,4,6H,1,3,5,7-8H2,(H2,16,22)
InChIKeyONUWTAICTBABHE-UHFFFAOYSA-N
XLogP0.70
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide (CID 131945230) is 2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1nc(CCCn2cccn2)n(CC(F)(F)F)n1.
What is the InChIKey of 2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is ONUWTAICTBABHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O/c13-12(14,15)8-21-11(18-10(19-21)7-9(16)22)3-1-5-20-6-2-4-17-20/h2,4,6H,1,3,5,7-8H2,(H2,16,22).
What are the key properties of 2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 316.29 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 131945230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).