2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine

C14H9BrF3N5O2S — CID 22226827

IUPAC2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1cnc(-n2nc(C(F)(F)F)nc2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C14H9BrF3N5O2S/c1-26(24,25)10-6-19-13(20-7-10)23-11(8-2-4-9(15)5-3-8)21-12(22-23)14(16,17)18/h2-7H,1H3
InChIKeyGJOVRWKKGIZNEG-UHFFFAOYSA-N
MW448.22 g/mol
LogP2.91
Rot. Bonds3

About 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine

2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine (PubChem CID 22226827) has the molecular formula C14H9BrF3N5O2S and a molecular weight of 448.22 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine
PubChem CID22226827
Molecular FormulaC14H9BrF3N5O2S
Molecular Weight448.22 g/mol
Exact Mass446.96
IUPAC Name2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1cnc(-n2nc(C(F)(F)F)nc2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C14H9BrF3N5O2S/c1-26(24,25)10-6-19-13(20-7-10)23-11(8-2-4-9(15)5-3-8)21-12(22-23)14(16,17)18/h2-7H,1H3
InChIKeyGJOVRWKKGIZNEG-UHFFFAOYSA-N
XLogP2.91
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine?
The IUPAC name of 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine (CID 22226827) is 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine.
What is the SMILES notation for 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine?
The canonical SMILES for 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine is CS(=O)(=O)c1cnc(-n2nc(C(F)(F)F)nc2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine?
The InChIKey is GJOVRWKKGIZNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3N5O2S/c1-26(24,25)10-6-19-13(20-7-10)23-11(8-2-4-9(15)5-3-8)21-12(22-23)14(16,17)18/h2-7H,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine?
2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine has a molecular weight of 448.22 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine is sourced from PubChem (CID 22226827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).