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

C13H12F3N5O3 — CID 119362390

IUPAC3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1
InChIInChI=1S/C13H12F3N5O3/c1-20(5-4-11(22)23)12(24)9-7-21(19-18-9)10-3-2-8(6-17-10)13(14,15)16/h2-3,6-7H,4-5H2,1H3,(H,22,23)
InChIKeyRUUDTYJHMIPOHJ-UHFFFAOYSA-N
MW343.27 g/mol
LogP1.23
Rot. Bonds5

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

3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid (PubChem CID 119362390) has the molecular formula C13H12F3N5O3 and a molecular weight of 343.27 g/mol. Its IUPAC name is 3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid
PubChem CID119362390
Molecular FormulaC13H12F3N5O3
Molecular Weight343.27 g/mol
Exact Mass343.09
IUPAC Name3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1
InChIInChI=1S/C13H12F3N5O3/c1-20(5-4-11(22)23)12(24)9-7-21(19-18-9)10-3-2-8(6-17-10)13(14,15)16/h2-3,6-7H,4-5H2,1H3,(H,22,23)
InChIKeyRUUDTYJHMIPOHJ-UHFFFAOYSA-N
XLogP1.23
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-piperidin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide;dihydrochloride
CID 119441427
N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 111428828
4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
CID 115596387
(2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
CID 119368494
3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
CID 119348310
4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542681
[3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119538739
[2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate
CID 167873974
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119572533
[3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119395099
N-piperidin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119386131
N-(2-amino-2-sulfanylideneethyl)-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908476

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid (CID 119362390) is 3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1.
What is the InChIKey of 3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid?
The InChIKey is RUUDTYJHMIPOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3/c1-20(5-4-11(22)23)12(24)9-7-21(19-18-9)10-3-2-8(6-17-10)13(14,15)16/h2-3,6-7H,4-5H2,1H3,(H,22,23).
What are the key properties of 3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid?
3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid has a molecular weight of 343.27 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119362390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).