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

C29H24F5N5O3S — CID 86275985

IUPAC1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
SMILESCc1c(C(C)(F)F)nn(C)c1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H24F5N5O3S/c1-17-26(38(3)36-27(17)28(2,30)31)23-13-10-20(19-6-5-7-22(14-19)43(4,40)41)15-24(23)39-25(16-35-37-39)18-8-11-21(12-9-18)42-29(32,33)34/h5-16H,1-4H3
InChIKeyDUMRLRGEANPWJT-UHFFFAOYSA-N
MW617.60 g/mol
LogP6.72
Rot. Bonds7

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

1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (PubChem CID 86275985) has the molecular formula C29H24F5N5O3S and a molecular weight of 617.60 g/mol. Its IUPAC name is 1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
PubChem CID86275985
Molecular FormulaC29H24F5N5O3S
Molecular Weight617.60 g/mol
Exact Mass617.15
IUPAC Name1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
SMILESCc1c(C(C)(F)F)nn(C)c1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H24F5N5O3S/c1-17-26(38(3)36-27(17)28(2,30)31)23-13-10-20(19-6-5-7-22(14-19)43(4,40)41)15-24(23)39-25(16-35-37-39)18-8-11-21(12-9-18)42-29(32,33)34/h5-16H,1-4H3
InChIKeyDUMRLRGEANPWJT-UHFFFAOYSA-N
XLogP6.72
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.60
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (CID 86275985) is 1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is Cc1c(C(C)(F)F)nn(C)c1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The InChIKey is DUMRLRGEANPWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5N5O3S/c1-17-26(38(3)36-27(17)28(2,30)31)23-13-10-20(19-6-5-7-22(14-19)43(4,40)41)15-24(23)39-25(16-35-37-39)18-8-11-21(12-9-18)42-29(32,33)34/h5-16H,1-4H3.
What are the key properties of 1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
1-[2-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole has a molecular weight of 617.60 g/mol, XLogP of 6.72, 7 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-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 86275985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).