(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride

C16H15ClF3N5O — CID 66546618

About (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride (PubChem CID 66546618) has the molecular formula C16H15ClF3N5O and a molecular weight of 385.78 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
• PubChem CID: 66546618
• Molecular Formula: C16H15ClF3N5O
• Molecular Weight: 385.78 g/mol
• Exact Mass: 385.09
• IUPAC Name: (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
• SMILES: C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.Cl
• InChI: InChI=1S/C16H14F3N5O.ClH/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;/h2-5,7-10,25H,6H2,1H3;1H/t10-,16+;/m0./s1
• InChIKey: MCUJENJXBODYSO-XVQZZTKGSA-N
• XLogP: 2.60
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.78
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride?

The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride (CID 66546618) is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride.

What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride?

The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride is C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.Cl.

What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride?

The InChIKey is MCUJENJXBODYSO-XVQZZTKGSA-N. The full InChI is InChI=1S/C16H14F3N5O.ClH/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;/h2-5,7-10,25H,6H2,1H3;1H/t10-,16+;/m0./s1.

What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride?

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride has a molecular weight of 385.78 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride is sourced from PubChem (CID 66546618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).