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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).