(2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol

C15H18F3N7O — CID 121320501

IUPAC(2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol
SMILESCn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2C[C@H](O)C(F)(F)F
InChIInChI=1S/C15H18F3N7O/c1-14(2,3)13-20-10(8-5-6-19-24(8)4)11-12(21-13)25(23-22-11)7-9(26)15(16,17)18/h5-6,9,26H,7H2,1-4H3/t9-/m0/s1
InChIKeyGXZKSSJSPVCSGH-VIFPVBQESA-N
MW369.35 g/mol
LogP1.84
Rot. Bonds3

About (2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol

(2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 121320501) has the molecular formula C15H18F3N7O and a molecular weight of 369.35 g/mol. Its IUPAC name is (2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID121320501
Molecular FormulaC15H18F3N7O
Molecular Weight369.35 g/mol
Exact Mass369.15
IUPAC Name(2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol
SMILESCn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2C[C@H](O)C(F)(F)F
InChIInChI=1S/C15H18F3N7O/c1-14(2,3)13-20-10(8-5-6-19-24(8)4)11-12(21-13)25(23-22-11)7-9(26)15(16,17)18/h5-6,9,26H,7H2,1-4H3/t9-/m0/s1
InChIKeyGXZKSSJSPVCSGH-VIFPVBQESA-N
XLogP1.84
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol (CID 121320501) is (2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol is Cn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2C[C@H](O)C(F)(F)F.
What is the InChIKey of (2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is GXZKSSJSPVCSGH-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18F3N7O/c1-14(2,3)13-20-10(8-5-6-19-24(8)4)11-12(21-13)25(23-22-11)7-9(26)15(16,17)18/h5-6,9,26H,7H2,1-4H3/t9-/m0/s1.
What are the key properties of (2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 369.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 121320501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).