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

C16H20F3N7O — CID 121320474

IUPAC1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol
SMILESCn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2CC(O)CC(F)(F)F
InChIInChI=1S/C16H20F3N7O/c1-15(2,3)14-21-11(10-5-6-20-25(10)4)12-13(22-14)26(24-23-12)8-9(27)7-16(17,18)19/h5-6,9,27H,7-8H2,1-4H3
InChIKeyWMHGKQGZCSXLEJ-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.23
Rot. Bonds4

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

1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol (PubChem CID 121320474) has the molecular formula C16H20F3N7O and a molecular weight of 383.38 g/mol. Its IUPAC name is 1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol
PubChem CID121320474
Molecular FormulaC16H20F3N7O
Molecular Weight383.38 g/mol
Exact Mass383.17
IUPAC Name1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol
SMILESCn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2CC(O)CC(F)(F)F
InChIInChI=1S/C16H20F3N7O/c1-15(2,3)14-21-11(10-5-6-20-25(10)4)12-13(22-14)26(24-23-12)8-9(27)7-16(17,18)19/h5-6,9,27H,7-8H2,1-4H3
InChIKeyWMHGKQGZCSXLEJ-UHFFFAOYSA-N
XLogP2.23
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol (CID 121320474) is 1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for 1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for 1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol is Cn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2CC(O)CC(F)(F)F.
What is the InChIKey of 1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol?
The InChIKey is WMHGKQGZCSXLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N7O/c1-15(2,3)14-21-11(10-5-6-20-25(10)4)12-13(22-14)26(24-23-12)8-9(27)7-16(17,18)19/h5-6,9,27H,7-8H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol?
1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol has a molecular weight of 383.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 121320474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).