2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one

C20H18F2N6O2 — CID 53330835

IUPAC2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2cnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1
InChIInChI=1S/C20H18F2N6O2/c1-14-2-5-16(6-3-14)27-13-25-28(19(27)29)10-20(30,9-26-12-23-11-24-26)17-7-4-15(21)8-18(17)22/h2-8,11-13,30H,9-10H2,1H3
InChIKeyKCIZEFRHDCBFOD-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.80
Rot. Bonds6

About 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one

2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 53330835) has the molecular formula C20H18F2N6O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one
PubChem CID53330835
Molecular FormulaC20H18F2N6O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2cnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1
InChIInChI=1S/C20H18F2N6O2/c1-14-2-5-16(6-3-14)27-13-25-28(19(27)29)10-20(30,9-26-12-23-11-24-26)17-7-4-15(21)8-18(17)22/h2-8,11-13,30H,9-10H2,1H3
InChIKeyKCIZEFRHDCBFOD-UHFFFAOYSA-N
XLogP1.80
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one (CID 53330835) is 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one is Cc1ccc(-n2cnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The InChIKey is KCIZEFRHDCBFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2/c1-14-2-5-16(6-3-14)27-13-25-28(19(27)29)10-20(30,9-26-12-23-11-24-26)17-7-4-15(21)8-18(17)22/h2-8,11-13,30H,9-10H2,1H3.
What are the key properties of 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one?
2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one has a molecular weight of 412.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 53330835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).