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

C9H14F3N5O — CID 169139545

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide
SMILESCC(C(=O)NCCC(F)(F)F)n1cc(CN)nn1
InChIInChI=1S/C9H14F3N5O/c1-6(17-5-7(4-13)15-16-17)8(18)14-3-2-9(10,11)12/h5-6H,2-4,13H2,1H3,(H,14,18)
InChIKeyKEPCUCUCIIPINZ-UHFFFAOYSA-N
MW265.24 g/mol
LogP0.37
Rot. Bonds5

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

2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide (PubChem CID 169139545) has the molecular formula C9H14F3N5O and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide
PubChem CID169139545
Molecular FormulaC9H14F3N5O
Molecular Weight265.24 g/mol
Exact Mass265.12
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide
SMILESCC(C(=O)NCCC(F)(F)F)n1cc(CN)nn1
InChIInChI=1S/C9H14F3N5O/c1-6(17-5-7(4-13)15-16-17)8(18)14-3-2-9(10,11)12/h5-6H,2-4,13H2,1H3,(H,14,18)
InChIKeyKEPCUCUCIIPINZ-UHFFFAOYSA-N
XLogP0.37
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 50.37
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)propanamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide (CID 169139545) is 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide is CC(C(=O)NCCC(F)(F)F)n1cc(CN)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide?
The InChIKey is KEPCUCUCIIPINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O/c1-6(17-5-7(4-13)15-16-17)8(18)14-3-2-9(10,11)12/h5-6H,2-4,13H2,1H3,(H,14,18).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide has a molecular weight of 265.24 g/mol, XLogP of 0.37, 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)propanamide is sourced from PubChem (CID 169139545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).