(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride

C18H17Cl3FN3O2 — CID 90240920

About (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride

(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride (PubChem CID 90240920) has the molecular formula C18H17Cl3FN3O2 and a molecular weight of 432.71 g/mol. Its IUPAC name is (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
• PubChem CID: 90240920
• Molecular Formula: C18H17Cl3FN3O2
• Molecular Weight: 432.71 g/mol
• Exact Mass: 431.04
• IUPAC Name: (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
• SMILES: C[C@H](F)C(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl.Cl
• InChI: InChI=1S/C18H16Cl2FN3O2.ClH/c1-12(21)18(25,9-24-11-22-10-23-24)16-7-6-15(8-17(16)20)26-14-4-2-13(19)3-5-14;/h2-8,10-12,25H,9H2,1H3;1H/t12-,18?;/m0./s1
• InChIKey: PHYAFVJMFPZSDI-VRVXPBPJSA-N
• XLogP: 5.04
• TPSA: 60.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride?

The IUPAC name of (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride (CID 90240920) is (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride.

What is the SMILES notation for (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride?

The canonical SMILES for (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride is C[C@H](F)C(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl.Cl.

What is the InChIKey of (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride?

The InChIKey is PHYAFVJMFPZSDI-VRVXPBPJSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O2.ClH/c1-12(21)18(25,9-24-11-22-10-23-24)16-7-6-15(8-17(16)20)26-14-4-2-13(19)3-5-14;/h2-8,10-12,25H,9H2,1H3;1H/t12-,18?;/m0./s1.

What are the key properties of (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride?

(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride has a molecular weight of 432.71 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride is sourced from PubChem (CID 90240920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).