(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid

C12H14F3N5O2 — CID 122050380

IUPAC(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1cc(C(F)(F)F)nc2ncnn12)C(=O)O
InChIInChI=1S/C12H14F3N5O2/c1-3-6(2)9(10(21)22)19-8-4-7(12(13,14)15)18-11-16-5-17-20(8)11/h4-6,9,19H,3H2,1-2H3,(H,21,22)/t6-,9-/m0/s1
InChIKeyIWOWBPKKMIDBJE-RCOVLWMOSA-N
MW317.27 g/mol
LogP2.05
Rot. Bonds5

About (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid (PubChem CID 122050380) has the molecular formula C12H14F3N5O2 and a molecular weight of 317.27 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid
PubChem CID122050380
Molecular FormulaC12H14F3N5O2
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Name(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1cc(C(F)(F)F)nc2ncnn12)C(=O)O
InChIInChI=1S/C12H14F3N5O2/c1-3-6(2)9(10(21)22)19-8-4-7(12(13,14)15)18-11-16-5-17-20(8)11/h4-6,9,19H,3H2,1-2H3,(H,21,22)/t6-,9-/m0/s1
InChIKeyIWOWBPKKMIDBJE-RCOVLWMOSA-N
XLogP2.05
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid (CID 122050380) is (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid is CC[C@H](C)[C@H](Nc1cc(C(F)(F)F)nc2ncnn12)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid?
The InChIKey is IWOWBPKKMIDBJE-RCOVLWMOSA-N. The full InChI is InChI=1S/C12H14F3N5O2/c1-3-6(2)9(10(21)22)19-8-4-7(12(13,14)15)18-11-16-5-17-20(8)11/h4-6,9,19H,3H2,1-2H3,(H,21,22)/t6-,9-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid has a molecular weight of 317.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid is sourced from PubChem (CID 122050380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).