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

C10H14F3N5O3 — CID 80684142

IUPAC3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCn1cnc(CCNC(=O)NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N5O3/c1-9(7(19)20,10(11,12)13)16-8(21)14-4-3-6-15-5-18(2)17-6/h5H,3-4H2,1-2H3,(H,19,20)(H2,14,16,21)
InChIKeyHNJMWXCBQUSSPH-UHFFFAOYSA-N
MW309.25 g/mol
LogP0.06
Rot. Bonds5

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

3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 80684142) has the molecular formula C10H14F3N5O3 and a molecular weight of 309.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
PubChem CID80684142
Molecular FormulaC10H14F3N5O3
Molecular Weight309.25 g/mol
Exact Mass309.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCn1cnc(CCNC(=O)NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N5O3/c1-9(7(19)20,10(11,12)13)16-8(21)14-4-3-6-15-5-18(2)17-6/h5H,3-4H2,1-2H3,(H,19,20)(H2,14,16,21)
InChIKeyHNJMWXCBQUSSPH-UHFFFAOYSA-N
XLogP0.06
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 50.06
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-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid (CID 80684142) is 3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid is Cn1cnc(CCNC(=O)NC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is HNJMWXCBQUSSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O3/c1-9(7(19)20,10(11,12)13)16-8(21)14-4-3-6-15-5-18(2)17-6/h5H,3-4H2,1-2H3,(H,19,20)(H2,14,16,21).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 309.25 g/mol, XLogP of 0.06, 5 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-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 80684142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).