(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol

C12H16F3N5O — CID 86786382

IUPAC(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol
SMILESCC(C)(C)[C@@H](CO)Nc1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C12H16F3N5O/c1-11(2,3)8(5-21)18-9-4-7(12(13,14)15)19-10-16-6-17-20(9)10/h4,6,8,18,21H,5H2,1-3H3/t8-/m1/s1
InChIKeyDBDGBJJHHAUQHH-MRVPVSSYSA-N
MW303.29 g/mol
LogP1.96
Rot. Bonds3

About (2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol

(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol (PubChem CID 86786382) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol
PubChem CID86786382
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol
SMILESCC(C)(C)[C@@H](CO)Nc1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C12H16F3N5O/c1-11(2,3)8(5-21)18-9-4-7(12(13,14)15)19-10-16-6-17-20(9)10/h4,6,8,18,21H,5H2,1-3H3/t8-/m1/s1
InChIKeyDBDGBJJHHAUQHH-MRVPVSSYSA-N
XLogP1.96
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol?
The IUPAC name of (2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol (CID 86786382) is (2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol is CC(C)(C)[C@@H](CO)Nc1cc(C(F)(F)F)nc2ncnn12.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol?
The InChIKey is DBDGBJJHHAUQHH-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-11(2,3)8(5-21)18-9-4-7(12(13,14)15)19-10-16-6-17-20(9)10/h4,6,8,18,21H,5H2,1-3H3/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol?
(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol has a molecular weight of 303.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-1-ol is sourced from PubChem (CID 86786382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).