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

C10H14F3N5O3 — CID 79789323

IUPAC3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCCc1ncn[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H14F3N5O3/c1-9(7(19)20,10(11,12)13)17-8(21)14-4-2-3-6-15-5-16-18-6/h5H,2-4H2,1H3,(H,19,20)(H2,14,17,21)(H,15,16,18)
InChIKeyODZQGKJHBMFBPB-UHFFFAOYSA-N
MW309.25 g/mol
LogP0.44
Rot. Bonds6

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

3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid (PubChem CID 79789323) 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-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
PubChem CID79789323
Molecular FormulaC10H14F3N5O3
Molecular Weight309.25 g/mol
Exact Mass309.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCCc1ncn[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H14F3N5O3/c1-9(7(19)20,10(11,12)13)17-8(21)14-4-2-3-6-15-5-16-18-6/h5H,2-4H2,1H3,(H,19,20)(H2,14,17,21)(H,15,16,18)
InChIKeyODZQGKJHBMFBPB-UHFFFAOYSA-N
XLogP0.44
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid (CID 79789323) is 3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid is CC(NC(=O)NCCCc1ncn[nH]1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
The InChIKey is ODZQGKJHBMFBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O3/c1-9(7(19)20,10(11,12)13)17-8(21)14-4-2-3-6-15-5-16-18-6/h5H,2-4H2,1H3,(H,19,20)(H2,14,17,21)(H,15,16,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid has a molecular weight of 309.25 g/mol, XLogP of 0.44, 6 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-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 79789323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).