3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid

C9H12F3N5O3 — CID 79801780

IUPAC3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1ncn[nH]1)C(=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)17(2)3-5-13-4-14-16-5/h4H,3H2,1-2H3,(H,15,20)(H,18,19)(H,13,14,16)
InChIKeyCTSJMJAOJXAJIX-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.35
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 79801780) 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-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID79801780
Molecular FormulaC9H12F3N5O3
Molecular Weight295.22 g/mol
Exact Mass295.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1ncn[nH]1)C(=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)17(2)3-5-13-4-14-16-5/h4H,3H2,1-2H3,(H,15,20)(H,18,19)(H,13,14,16)
InChIKeyCTSJMJAOJXAJIX-UHFFFAOYSA-N
XLogP0.35
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid (CID 79801780) is 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid is CN(Cc1ncn[nH]1)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is CTSJMJAOJXAJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O3/c1-8(6(18)19,9(10,11)12)15-7(20)17(2)3-5-13-4-14-16-5/h4H,3H2,1-2H3,(H,15,20)(H,18,19)(H,13,14,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 295.22 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79801780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).