3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid

C9H12F3N5O3 — CID 79800928

IUPAC3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCc1ncn[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3N5O3/c1-8(6(18)19,9(10,11)12)16-7(20)13-3-2-5-14-4-15-17-5/h4H,2-3H2,1H3,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyJTJCLPCFSPUNRM-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.05
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 79800928) 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-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
PubChem CID79800928
Molecular FormulaC9H12F3N5O3
Molecular Weight295.22 g/mol
Exact Mass295.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCc1ncn[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3N5O3/c1-8(6(18)19,9(10,11)12)16-7(20)13-3-2-5-14-4-15-17-5/h4H,2-3H2,1H3,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyJTJCLPCFSPUNRM-UHFFFAOYSA-N
XLogP0.05
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid (CID 79800928) is 3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCc1ncn[nH]1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is JTJCLPCFSPUNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O3/c1-8(6(18)19,9(10,11)12)16-7(20)13-3-2-5-14-4-15-17-5/h4H,2-3H2,1H3,(H,18,19)(H2,13,16,20)(H,14,15,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 295.22 g/mol, XLogP of 0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 79800928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).