2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol

C20H18F2N6O — CID 19365986

IUPAC2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol
SMILESCC(c1ccc(-c2ncn[nH]2)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N6O/c1-13(14-2-4-15(5-3-14)19-24-11-25-27-19)20(29,9-28-12-23-10-26-28)17-7-6-16(21)8-18(17)22/h2-8,10-13,29H,9H2,1H3,(H,24,25,27)
InChIKeyPYJPUUDKLYQMKY-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.03
Rot. Bonds6

About 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol

2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol (PubChem CID 19365986) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol
PubChem CID19365986
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol
SMILESCC(c1ccc(-c2ncn[nH]2)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N6O/c1-13(14-2-4-15(5-3-14)19-24-11-25-27-19)20(29,9-28-12-23-10-26-28)17-7-6-16(21)8-18(17)22/h2-8,10-13,29H,9H2,1H3,(H,24,25,27)
InChIKeyPYJPUUDKLYQMKY-UHFFFAOYSA-N
XLogP3.03
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol (CID 19365986) is 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol is CC(c1ccc(-c2ncn[nH]2)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol?
The InChIKey is PYJPUUDKLYQMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-13(14-2-4-15(5-3-14)19-24-11-25-27-19)20(29,9-28-12-23-10-26-28)17-7-6-16(21)8-18(17)22/h2-8,10-13,29H,9H2,1H3,(H,24,25,27).
What are the key properties of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol?
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol has a molecular weight of 396.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol is sourced from PubChem (CID 19365986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).