1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole

C27H19F6N5O3S — CID 86276006

IUPAC1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H19F6N5O3S/c1-37-22(14-25(35-37)26(28,29)30)21-11-8-18(17-4-3-5-20(12-17)42(2,39)40)13-23(21)38-24(15-34-36-38)16-6-9-19(10-7-16)41-27(31,32)33/h3-15H,1-2H3
InChIKeyWWGSCGDENMRCIL-UHFFFAOYSA-N
MW607.54 g/mol
LogP6.32
Rot. Bonds6

About 1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole

1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (PubChem CID 86276006) has the molecular formula C27H19F6N5O3S and a molecular weight of 607.54 g/mol. Its IUPAC name is 1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
PubChem CID86276006
Molecular FormulaC27H19F6N5O3S
Molecular Weight607.54 g/mol
Exact Mass607.11
IUPAC Name1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H19F6N5O3S/c1-37-22(14-25(35-37)26(28,29)30)21-11-8-18(17-4-3-5-20(12-17)42(2,39)40)13-23(21)38-24(15-34-36-38)16-6-9-19(10-7-16)41-27(31,32)33/h3-15H,1-2H3
InChIKeyWWGSCGDENMRCIL-UHFFFAOYSA-N
XLogP6.32
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.54
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (CID 86276006) is 1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The InChIKey is WWGSCGDENMRCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N5O3S/c1-37-22(14-25(35-37)26(28,29)30)21-11-8-18(17-4-3-5-20(12-17)42(2,39)40)13-23(21)38-24(15-34-36-38)16-6-9-19(10-7-16)41-27(31,32)33/h3-15H,1-2H3.
What are the key properties of 1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole has a molecular weight of 607.54 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylsulfonylphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 86276006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).