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

C20H15BrF3N5O — CID 122599606

IUPAC1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
SMILESCc1cc(C)n(-c2ccc(Br)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H15BrF3N5O/c1-12-9-13(2)28(26-12)17-8-5-15(21)10-18(17)29-19(11-25-27-29)14-3-6-16(7-4-14)30-20(22,23)24/h3-11H,1-2H3
InChIKeyRMPOWSWBYHESRU-UHFFFAOYSA-N
MW478.27 g/mol
LogP5.40
Rot. Bonds4

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

1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (PubChem CID 122599606) has the molecular formula C20H15BrF3N5O and a molecular weight of 478.27 g/mol. Its IUPAC name is 1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
PubChem CID122599606
Molecular FormulaC20H15BrF3N5O
Molecular Weight478.27 g/mol
Exact Mass477.04
IUPAC Name1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
SMILESCc1cc(C)n(-c2ccc(Br)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H15BrF3N5O/c1-12-9-13(2)28(26-12)17-8-5-15(21)10-18(17)29-19(11-25-27-29)14-3-6-16(7-4-14)30-20(22,23)24/h3-11H,1-2H3
InChIKeyRMPOWSWBYHESRU-UHFFFAOYSA-N
XLogP5.40
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.27
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (CID 122599606) is 1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is Cc1cc(C)n(-c2ccc(Br)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The InChIKey is RMPOWSWBYHESRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N5O/c1-12-9-13(2)28(26-12)17-8-5-15(21)10-18(17)29-19(11-25-27-29)14-3-6-16(7-4-14)30-20(22,23)24/h3-11H,1-2H3.
What are the key properties of 1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole has a molecular weight of 478.27 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 122599606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).