2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid

C9H9F3N4O3 — CID 106216697

IUPAC2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NC2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C9H9F3N4O3/c10-9(11,12)8(1-2-8)13-7(19)5-3-16(15-14-5)4-6(17)18/h3H,1-2,4H2,(H,13,19)(H,17,18)
InChIKeyWHIOGLBGOVPRST-UHFFFAOYSA-N
MW278.19 g/mol
LogP0.19
Rot. Bonds4

About 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid

2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid (PubChem CID 106216697) has the molecular formula C9H9F3N4O3 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid
PubChem CID106216697
Molecular FormulaC9H9F3N4O3
Molecular Weight278.19 g/mol
Exact Mass278.06
IUPAC Name2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NC2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C9H9F3N4O3/c10-9(11,12)8(1-2-8)13-7(19)5-3-16(15-14-5)4-6(17)18/h3H,1-2,4H2,(H,13,19)(H,17,18)
InChIKeyWHIOGLBGOVPRST-UHFFFAOYSA-N
XLogP0.19
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid (CID 106216697) is 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NC2(C(F)(F)F)CC2)nn1.
What is the InChIKey of 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is WHIOGLBGOVPRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O3/c10-9(11,12)8(1-2-8)13-7(19)5-3-16(15-14-5)4-6(17)18/h3H,1-2,4H2,(H,13,19)(H,17,18).
What are the key properties of 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid?
2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 278.19 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 106216697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).