2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride

C22H20Cl2FN5O — CID 67750582

IUPAC2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride
SMILESCC(c1ccc2cc(C#N)ccc2n1)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C22H18FN5O.2ClH/c1-14(19-9-3-16-10-15(12-24)2-8-20(16)27-19)22(29,11-21-25-13-26-28-21)17-4-6-18(23)7-5-17;;/h2-10,13-14,29H,11H2,1H3,(H,25,26,28);2*1H
InChIKeyGTDZBXURTHADQG-UHFFFAOYSA-N
MW460.34 g/mol
LogP4.44
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride

2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride (PubChem CID 67750582) has the molecular formula C22H20Cl2FN5O and a molecular weight of 460.34 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride
PubChem CID67750582
Molecular FormulaC22H20Cl2FN5O
Molecular Weight460.34 g/mol
Exact Mass459.10
IUPAC Name2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride
SMILESCC(c1ccc2cc(C#N)ccc2n1)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C22H18FN5O.2ClH/c1-14(19-9-3-16-10-15(12-24)2-8-20(16)27-19)22(29,11-21-25-13-26-28-21)17-4-6-18(23)7-5-17;;/h2-10,13-14,29H,11H2,1H3,(H,25,26,28);2*1H
InChIKeyGTDZBXURTHADQG-UHFFFAOYSA-N
XLogP4.44
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride?
The IUPAC name of 2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride (CID 67750582) is 2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride?
The canonical SMILES for 2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride is CC(c1ccc2cc(C#N)ccc2n1)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of 2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride?
The InChIKey is GTDZBXURTHADQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O.2ClH/c1-14(19-9-3-16-10-15(12-24)2-8-20(16)27-19)22(29,11-21-25-13-26-28-21)17-4-6-18(23)7-5-17;;/h2-10,13-14,29H,11H2,1H3,(H,25,26,28);2*1H.
What are the key properties of 2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride?
2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride has a molecular weight of 460.34 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride is sourced from PubChem (CID 67750582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).