N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide

C9H14F3N5O — CID 79208728

IUPACN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
SMILESCc1nc(CN(C)C(=O)CNCC(F)(F)F)n[nH]1
InChIInChI=1S/C9H14F3N5O/c1-6-14-7(16-15-6)4-17(2)8(18)3-13-5-9(10,11)12/h13H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyJSJRCSOIBAPLKJ-UHFFFAOYSA-N
MW265.24 g/mol
LogP0.22
Rot. Bonds5

About N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide

N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide (PubChem CID 79208728) has the molecular formula C9H14F3N5O and a molecular weight of 265.24 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
PubChem CID79208728
Molecular FormulaC9H14F3N5O
Molecular Weight265.24 g/mol
Exact Mass265.12
IUPAC NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
SMILESCc1nc(CN(C)C(=O)CNCC(F)(F)F)n[nH]1
InChIInChI=1S/C9H14F3N5O/c1-6-14-7(16-15-6)4-17(2)8(18)3-13-5-9(10,11)12/h13H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyJSJRCSOIBAPLKJ-UHFFFAOYSA-N
XLogP0.22
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide?
The IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide (CID 79208728) is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide.
What is the SMILES notation for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide?
The canonical SMILES for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide is Cc1nc(CN(C)C(=O)CNCC(F)(F)F)n[nH]1.
What is the InChIKey of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide?
The InChIKey is JSJRCSOIBAPLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O/c1-6-14-7(16-15-6)4-17(2)8(18)3-13-5-9(10,11)12/h13H,3-5H2,1-2H3,(H,14,15,16).
What are the key properties of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide?
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide has a molecular weight of 265.24 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide is sourced from PubChem (CID 79208728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).