4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol

C23H22ClFN6O3 — CID 142552532

IUPAC4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol
SMILESCc1nc(C2CC(n3cc(-c4ccc(Cl)c(F)c4)nn3)C(O)C(CO)O2)n(-c2ccccc2)n1
InChIInChI=1S/C23H22ClFN6O3/c1-13-26-23(31(28-13)15-5-3-2-4-6-15)20-10-19(22(33)21(12-32)34-20)30-11-18(27-29-30)14-7-8-16(24)17(25)9-14/h2-9,11,19-22,32-33H,10,12H2,1H3
InChIKeyNGNTYEDZSFYZNO-UHFFFAOYSA-N
MW484.92 g/mol
LogP3.05
Rot. Bonds5

About 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol

4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol (PubChem CID 142552532) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol.

Molecular Properties

Compound Name4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol
PubChem CID142552532
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
IUPAC Name4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol
SMILESCc1nc(C2CC(n3cc(-c4ccc(Cl)c(F)c4)nn3)C(O)C(CO)O2)n(-c2ccccc2)n1
InChIInChI=1S/C23H22ClFN6O3/c1-13-26-23(31(28-13)15-5-3-2-4-6-15)20-10-19(22(33)21(12-32)34-20)30-11-18(27-29-30)14-7-8-16(24)17(25)9-14/h2-9,11,19-22,32-33H,10,12H2,1H3
InChIKeyNGNTYEDZSFYZNO-UHFFFAOYSA-N
XLogP3.05
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552290
6-[2-[2-chloro-5-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552535
4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552624
6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552480
4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552566
6-[2-[5-chloro-2-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552594
6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138516469
6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552277
4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552390
4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-(6-chloroquinolin-8-yl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552506
(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138516809
4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,2,4-triazol-3-yl]oxan-3-ol
CID 142552545

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol?
The IUPAC name of 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol (CID 142552532) is 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol.
What is the SMILES notation for 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol?
The canonical SMILES for 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol is Cc1nc(C2CC(n3cc(-c4ccc(Cl)c(F)c4)nn3)C(O)C(CO)O2)n(-c2ccccc2)n1.
What is the InChIKey of 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol?
The InChIKey is NGNTYEDZSFYZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-13-26-23(31(28-13)15-5-3-2-4-6-15)20-10-19(22(33)21(12-32)34-20)30-11-18(27-29-30)14-7-8-16(24)17(25)9-14/h2-9,11,19-22,32-33H,10,12H2,1H3.
What are the key properties of 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol?
4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol has a molecular weight of 484.92 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol is sourced from PubChem (CID 142552532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).