2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H11F3N4O3 — CID 79258889

IUPAC2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)CCn1ccnn1
InChIInChI=1S/C9H11F3N4O3/c10-9(11,12)6-15(5-8(18)19)7(17)1-3-16-4-2-13-14-16/h2,4H,1,3,5-6H2,(H,18,19)
InChIKeyZAURNSMGPNBXSQ-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.14
Rot. Bonds6

About 2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258889) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258889
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)CCn1ccnn1
InChIInChI=1S/C9H11F3N4O3/c10-9(11,12)6-15(5-8(18)19)7(17)1-3-16-4-2-13-14-16/h2,4H,1,3,5-6H2,(H,18,19)
InChIKeyZAURNSMGPNBXSQ-UHFFFAOYSA-N
XLogP0.14
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258889) is 2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)CCn1ccnn1.
What is the InChIKey of 2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ZAURNSMGPNBXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c10-9(11,12)6-15(5-8(18)19)7(17)1-3-16-4-2-13-14-16/h2,4H,1,3,5-6H2,(H,18,19).
What are the key properties of 2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 280.21 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).