2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H13F3N4O2 — CID 79789171

IUPAC2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1ncnc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-3-16-6(13-5-15-16)4-14-8(2,7(17)18)9(10,11)12/h5,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyHFWFIQHSWXSTPO-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.79
Rot. Bonds5

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

2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79789171) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79789171
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1ncnc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-3-16-6(13-5-15-16)4-14-8(2,7(17)18)9(10,11)12/h5,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyHFWFIQHSWXSTPO-UHFFFAOYSA-N
XLogP0.79
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79789171) is 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCn1ncnc1CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is HFWFIQHSWXSTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-3-16-6(13-5-15-16)4-14-8(2,7(17)18)9(10,11)12/h5,14H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 266.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79789171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).