2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid

C9H13F3N4O2 — CID 106303459

IUPAC2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCn1cnnc1CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-2-16-5-14-15-7(16)4-13-3-6(8(17)18)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,17,18)
InChIKeyQMWFAICBKQMHMF-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.65
Rot. Bonds6

About 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid

2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 106303459) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID106303459
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCn1cnnc1CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-2-16-5-14-15-7(16)4-13-3-6(8(17)18)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,17,18)
InChIKeyQMWFAICBKQMHMF-UHFFFAOYSA-N
XLogP0.65
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid (CID 106303459) is 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid is CCn1cnnc1CNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is QMWFAICBKQMHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-2-16-5-14-15-7(16)4-13-3-6(8(17)18)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 266.22 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 106303459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).