3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid

C9H12F3N5O3 — CID 79800839

IUPAC3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESCn1cnnc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3N5O3/c1-8(6(18)19,9(10,11)12)15-7(20)13-3-5-16-14-4-17(5)2/h4H,3H2,1-2H3,(H,18,19)(H2,13,15,20)
InChIKeyUPVJRINQLQYMFA-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.02
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 79800839) has the molecular formula C9H12F3N5O3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID79800839
Molecular FormulaC9H12F3N5O3
Molecular Weight295.22 g/mol
Exact Mass295.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESCn1cnnc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3N5O3/c1-8(6(18)19,9(10,11)12)15-7(20)13-3-5-16-14-4-17(5)2/h4H,3H2,1-2H3,(H,18,19)(H2,13,15,20)
InChIKeyUPVJRINQLQYMFA-UHFFFAOYSA-N
XLogP0.02
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid (CID 79800839) is 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid is Cn1cnnc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is UPVJRINQLQYMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O3/c1-8(6(18)19,9(10,11)12)15-7(20)13-3-5-16-14-4-17(5)2/h4H,3H2,1-2H3,(H,18,19)(H2,13,15,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 295.22 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 79800839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).