2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C21H20F2N6O2 — CID 78322012

IUPAC2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccc(OCc2cn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1
InChIInChI=1S/C21H20F2N6O2/c1-15-2-5-18(6-3-15)31-10-17-9-28(27-26-17)11-21(30,12-29-14-24-13-25-29)19-7-4-16(22)8-20(19)23/h2-9,13-14,30H,10-12H2,1H3
InChIKeyRULFOUCJFZPXEQ-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.62
Rot. Bonds8

About 2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 78322012) has the molecular formula C21H20F2N6O2 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID78322012
Molecular FormulaC21H20F2N6O2
Molecular Weight426.43 g/mol
Exact Mass426.16
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccc(OCc2cn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1
InChIInChI=1S/C21H20F2N6O2/c1-15-2-5-18(6-3-15)31-10-17-9-28(27-26-17)11-21(30,12-29-14-24-13-25-29)19-7-4-16(22)8-20(19)23/h2-9,13-14,30H,10-12H2,1H3
InChIKeyRULFOUCJFZPXEQ-UHFFFAOYSA-N
XLogP2.62
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 123551257
(1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one
CID 78321705
2-(2,4-difluorophenyl)-1-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70691806
2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174805
2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid
CID 146681612
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
2-(2,4-difluorophenyl)-1-(6-methoxybenzotriazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46702512
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70695986
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667682
2-(2,4-difluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174750
(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 167434938

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 78322012) is 2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is Cc1ccc(OCc2cn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is RULFOUCJFZPXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O2/c1-15-2-5-18(6-3-15)31-10-17-9-28(27-26-17)11-21(30,12-29-14-24-13-25-29)19-7-4-16(22)8-20(19)23/h2-9,13-14,30H,10-12H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 426.43 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 78322012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).