2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid

C8H9F3N4O3 — CID 66288364

IUPAC2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCC(F)(F)F)nn1
InChIInChI=1S/C8H9F3N4O3/c9-8(10,11)1-2-12-7(18)5-3-15(14-13-5)4-6(16)17/h3H,1-2,4H2,(H,12,18)(H,16,17)
InChIKeyMRJGEYPQCJQJFZ-UHFFFAOYSA-N
MW266.18 g/mol
LogP0.04
Rot. Bonds5

About 2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66288364) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is 2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66288364
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCC(F)(F)F)nn1
InChIInChI=1S/C8H9F3N4O3/c9-8(10,11)1-2-12-7(18)5-3-15(14-13-5)4-6(16)17/h3H,1-2,4H2,(H,12,18)(H,16,17)
InChIKeyMRJGEYPQCJQJFZ-UHFFFAOYSA-N
XLogP0.04
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid (CID 66288364) is 2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NCCC(F)(F)F)nn1.
What is the InChIKey of 2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is MRJGEYPQCJQJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c9-8(10,11)1-2-12-7(18)5-3-15(14-13-5)4-6(16)17/h3H,1-2,4H2,(H,12,18)(H,16,17).
What are the key properties of 2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 266.18 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66288364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).