2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide

C13H15F3N6O — CID 131920108

IUPAC2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(C2(Cn3ccnc3)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H15F3N6O/c14-13(15,16)7-22-11(19-10(20-22)5-9(17)23)12(1-2-12)6-21-4-3-18-8-21/h3-4,8H,1-2,5-7H2,(H2,17,23)
InChIKeyLLUCEBOFBSWPTK-UHFFFAOYSA-N
MW328.30 g/mol
LogP0.80
Rot. Bonds6

About 2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide

2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 131920108) has the molecular formula C13H15F3N6O and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID131920108
Molecular FormulaC13H15F3N6O
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(C2(Cn3ccnc3)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H15F3N6O/c14-13(15,16)7-22-11(19-10(20-22)5-9(17)23)12(1-2-12)6-21-4-3-18-8-21/h3-4,8H,1-2,5-7H2,(H2,17,23)
InChIKeyLLUCEBOFBSWPTK-UHFFFAOYSA-N
XLogP0.80
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide (CID 131920108) is 2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1nc(C2(Cn3ccnc3)CC2)n(CC(F)(F)F)n1.
What is the InChIKey of 2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is LLUCEBOFBSWPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O/c14-13(15,16)7-22-11(19-10(20-22)5-9(17)23)12(1-2-12)6-21-4-3-18-8-21/h3-4,8H,1-2,5-7H2,(H2,17,23).
What are the key properties of 2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 328.30 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 131920108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).