3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid

C14H14F3N5O3 — CID 119348310

IUPAC3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1)C(=O)O
InChIInChI=1S/C14H14F3N5O3/c1-7(2)11(13(24)25)19-12(23)9-6-22(21-20-9)10-4-3-8(5-18-10)14(15,16)17/h3-7,11H,1-2H3,(H,19,23)(H,24,25)
InChIKeyVZJMMSHSMLLDTL-UHFFFAOYSA-N
MW357.29 g/mol
LogP1.52
Rot. Bonds5

About 3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid

3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid (PubChem CID 119348310) has the molecular formula C14H14F3N5O3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
PubChem CID119348310
Molecular FormulaC14H14F3N5O3
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC Name3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1)C(=O)O
InChIInChI=1S/C14H14F3N5O3/c1-7(2)11(13(24)25)19-12(23)9-6-22(21-20-9)10-4-3-8(5-18-10)14(15,16)17/h3-7,11H,1-2H3,(H,19,23)(H,24,25)
InChIKeyVZJMMSHSMLLDTL-UHFFFAOYSA-N
XLogP1.52
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
CID 119368494
N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 111428828
3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid
CID 119362390
N-piperidin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119386131
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119572533
4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542681
[2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate
CID 167873974
[3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119593032
N-methyl-N-piperidin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide;dihydrochloride
CID 119441427
[3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119538739
6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514733
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 86939550

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid (CID 119348310) is 3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid is CC(C)C(NC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid?
The InChIKey is VZJMMSHSMLLDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3/c1-7(2)11(13(24)25)19-12(23)9-6-22(21-20-9)10-4-3-8(5-18-10)14(15,16)17/h3-7,11H,1-2H3,(H,19,23)(H,24,25).
What are the key properties of 3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid?
3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid has a molecular weight of 357.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119348310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).