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

C8H9F3N4O3 — CID 113313801

IUPAC2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CC(F)(F)F)nn1
InChIInChI=1S/C8H9F3N4O3/c9-8(10,11)1-6(16)12-2-5-3-15(14-13-5)4-7(17)18/h3H,1-2,4H2,(H,12,16)(H,17,18)
InChIKeyVHQQMMZGIWKAEL-UHFFFAOYSA-N
MW266.18 g/mol
LogP-0.07
Rot. Bonds5

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

2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 113313801) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is 2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid
PubChem CID113313801
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CC(F)(F)F)nn1
InChIInChI=1S/C8H9F3N4O3/c9-8(10,11)1-6(16)12-2-5-3-15(14-13-5)4-7(17)18/h3H,1-2,4H2,(H,12,16)(H,17,18)
InChIKeyVHQQMMZGIWKAEL-UHFFFAOYSA-N
XLogP-0.07
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 ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-((((tert-butoxy)carbonyl)amino)methyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 115299802
2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetic acid hydrochloride
CID 71756266
2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetic acid
CID 71756267
2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
CID 113314179
Ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate
CID 126666292
2-[4-[(4,4,4-Trifluorobutylamino)methyl]triazol-1-yl]acetic acid
CID 126681972
N-[[1-(1,2-dihydroxyethyl)triazol-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 134574209
2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide
CID 169139545
3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide
CID 170144500
Ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 171924374
2-(6,9,12-Trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid
CID 162409354
2-[4-(aminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 62054131

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid (CID 113313801) is 2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)CC(F)(F)F)nn1.
What is the InChIKey of 2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is VHQQMMZGIWKAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c9-8(10,11)1-6(16)12-2-5-3-15(14-13-5)4-7(17)18/h3H,1-2,4H2,(H,12,16)(H,17,18).
What are the key properties of 2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(3,3,3-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 266.18 g/mol, XLogP of -0.07, 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-trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 113313801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).