2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid

C13H12F3N5O4 — CID 120698922

IUPAC2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(OCC(F)(F)F)nc2)nn1
InChIInChI=1S/C13H12F3N5O4/c14-13(15,16)7-25-10-2-1-8(3-17-10)12(24)18-4-9-5-21(20-19-9)6-11(22)23/h1-3,5H,4,6-7H2,(H,18,24)(H,22,23)
InChIKeyBVZTZBIOKUTJKL-UHFFFAOYSA-N
MW359.26 g/mol
LogP0.63
Rot. Bonds7

About 2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698922) has the molecular formula C13H12F3N5O4 and a molecular weight of 359.26 g/mol. Its IUPAC name is 2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698922
Molecular FormulaC13H12F3N5O4
Molecular Weight359.26 g/mol
Exact Mass359.08
IUPAC Name2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(OCC(F)(F)F)nc2)nn1
InChIInChI=1S/C13H12F3N5O4/c14-13(15,16)7-25-10-2-1-8(3-17-10)12(24)18-4-9-5-21(20-19-9)6-11(22)23/h1-3,5H,4,6-7H2,(H,18,24)(H,22,23)
InChIKeyBVZTZBIOKUTJKL-UHFFFAOYSA-N
XLogP0.63
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698577
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 70972173
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[[(4-cyclobutylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698978
2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112
2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 107813286
2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698151
2-[4-[[(5-aminopyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458096
2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120698505
2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120699011
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698922) is 2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)c2ccc(OCC(F)(F)F)nc2)nn1.
What is the InChIKey of 2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is BVZTZBIOKUTJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O4/c14-13(15,16)7-25-10-2-1-8(3-17-10)12(24)18-4-9-5-21(20-19-9)6-11(22)23/h1-3,5H,4,6-7H2,(H,18,24)(H,22,23).
What are the key properties of 2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 359.26 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).