1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole

C29H24F5N5O3S — CID 86275984

IUPAC1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
SMILESCCC(F)(F)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C29H24F5N5O3S/c1-4-28(30,31)27-16-24(38(2)36-27)23-13-10-20(19-6-5-7-22(14-19)43(3,40)41)15-25(23)39-26(17-35-37-39)18-8-11-21(12-9-18)42-29(32,33)34/h5-17H,4H2,1-3H3
InChIKeyQMLVTNVVYOPKAK-UHFFFAOYSA-N
MW617.60 g/mol
LogP6.81
Rot. Bonds8

About 1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole

1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (PubChem CID 86275984) has the molecular formula C29H24F5N5O3S and a molecular weight of 617.60 g/mol. Its IUPAC name is 1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
PubChem CID86275984
Molecular FormulaC29H24F5N5O3S
Molecular Weight617.60 g/mol
Exact Mass617.15
IUPAC Name1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
SMILESCCC(F)(F)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C29H24F5N5O3S/c1-4-28(30,31)27-16-24(38(2)36-27)23-13-10-20(19-6-5-7-22(14-19)43(3,40)41)15-25(23)39-26(17-35-37-39)18-8-11-21(12-9-18)42-29(32,33)34/h5-17H,4H2,1-3H3
InChIKeyQMLVTNVVYOPKAK-UHFFFAOYSA-N
XLogP6.81
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.60
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 86275950
CID 86275950
CID 86275951
CID 86275951
CID 86275952
CID 86275952
CID 86275967
CID 86275967
CID 86275968
CID 86275968
CID 86275969
CID 86275969
CID 86275970
CID 86275970
CID 86275985
CID 86275985
CID 86275986
CID 86275986
CID 86276004
CID 86276004
CID 86276005
CID 86276005
CID 86276006
CID 86276006

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (CID 86275984) is 1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is CCC(F)(F)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1.
What is the InChIKey of 1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The InChIKey is QMLVTNVVYOPKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5N5O3S/c1-4-28(30,31)27-16-24(38(2)36-27)23-13-10-20(19-6-5-7-22(14-19)43(3,40)41)15-25(23)39-26(17-35-37-39)18-8-11-21(12-9-18)42-29(32,33)34/h5-17H,4H2,1-3H3.
What are the key properties of 1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole has a molecular weight of 617.60 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 86275984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).