2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide

C8H12F3N5O — CID 113314179

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
SMILESNCc1cn(CC(=O)NCCC(F)(F)F)nn1
InChIInChI=1S/C8H12F3N5O/c9-8(10,11)1-2-13-7(17)5-16-4-6(3-12)14-15-16/h4H,1-3,5,12H2,(H,13,17)
InChIKeyLSZIUVQGAARAAJ-UHFFFAOYSA-N
MW251.21 g/mol
LogP-0.19
Rot. Bonds5

About 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide (PubChem CID 113314179) has the molecular formula C8H12F3N5O and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
PubChem CID113314179
Molecular FormulaC8H12F3N5O
Molecular Weight251.21 g/mol
Exact Mass251.10
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
SMILESNCc1cn(CC(=O)NCCC(F)(F)F)nn1
InChIInChI=1S/C8H12F3N5O/c9-8(10,11)1-2-13-7(17)5-16-4-6(3-12)14-15-16/h4H,1-3,5,12H2,(H,13,17)
InChIKeyLSZIUVQGAARAAJ-UHFFFAOYSA-N
XLogP-0.19
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide (CID 113314179) is 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide is NCc1cn(CC(=O)NCCC(F)(F)F)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide?
The InChIKey is LSZIUVQGAARAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O/c9-8(10,11)1-2-13-7(17)5-16-4-6(3-12)14-15-16/h4H,1-3,5,12H2,(H,13,17).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide has a molecular weight of 251.21 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide is sourced from PubChem (CID 113314179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).