4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol

C20H24ClF2N5O — CID 130245503

About 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol

4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol (PubChem CID 130245503) has the molecular formula C20H24ClF2N5O and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol.

Molecular Properties

• Compound Name: 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol
• PubChem CID: 130245503
• Molecular Formula: C20H24ClF2N5O
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.16
• IUPAC Name: 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol
• SMILES: CC(C)(C)c1nc(CCC(CO)C(F)F)c2nnn(Cc3ccccc3Cl)c2n1
• InChI: InChI=1S/C20H24ClF2N5O/c1-20(2,3)19-24-15(9-8-13(11-29)17(22)23)16-18(25-19)28(27-26-16)10-12-6-4-5-7-14(12)21/h4-7,13,17,29H,8-11H2,1-3H3
• InChIKey: ABKQIPKPZCUOTF-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol?

The IUPAC name of 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol (CID 130245503) is 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol.

What is the SMILES notation for 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol?

The canonical SMILES for 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol is CC(C)(C)c1nc(CCC(CO)C(F)F)c2nnn(Cc3ccccc3Cl)c2n1.

What is the InChIKey of 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol?

The InChIKey is ABKQIPKPZCUOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N5O/c1-20(2,3)19-24-15(9-8-13(11-29)17(22)23)16-18(25-19)28(27-26-16)10-12-6-4-5-7-14(12)21/h4-7,13,17,29H,8-11H2,1-3H3.

What are the key properties of 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol?

4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol has a molecular weight of 423.90 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol is sourced from PubChem (CID 130245503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).