3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid

C8H10F3N5O3 — CID 79801004

IUPAC3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1ncn[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3N5O3/c1-7(5(17)18,8(9,10)11)15-6(19)12-2-4-13-3-14-16-4/h3H,2H2,1H3,(H,17,18)(H2,12,15,19)(H,13,14,16)
InChIKeyZKZRYDDCJFWJLO-UHFFFAOYSA-N
MW281.19 g/mol
LogP0.01
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid (PubChem CID 79801004) has the molecular formula C8H10F3N5O3 and a molecular weight of 281.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid
PubChem CID79801004
Molecular FormulaC8H10F3N5O3
Molecular Weight281.19 g/mol
Exact Mass281.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1ncn[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3N5O3/c1-7(5(17)18,8(9,10)11)15-6(19)12-2-4-13-3-14-16-4/h3H,2H2,1H3,(H,17,18)(H2,12,15,19)(H,13,14,16)
InChIKeyZKZRYDDCJFWJLO-UHFFFAOYSA-N
XLogP0.01
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 50.01
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-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid (CID 79801004) is 3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid is CC(NC(=O)NCc1ncn[nH]1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is ZKZRYDDCJFWJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N5O3/c1-7(5(17)18,8(9,10)11)15-6(19)12-2-4-13-3-14-16-4/h3H,2H2,1H3,(H,17,18)(H2,12,15,19)(H,13,14,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 281.19 g/mol, XLogP of 0.01, 4 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-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79801004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).