1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C21H14BrF3N6OS — CID 43835174

IUPAC1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2-c2cnc(SCC(=O)c3ccc(Br)cc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C21H14BrF3N6OS/c1-12-2-8-15(9-3-12)31-19(28-29-30-31)16-10-26-20(27-18(16)21(23,24)25)33-11-17(32)13-4-6-14(22)7-5-13/h2-10H,11H2,1H3
InChIKeyWFNZJDSOPUNEIZ-UHFFFAOYSA-N
MW535.35 g/mol
LogP5.18
Rot. Bonds6

About 1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 43835174) has the molecular formula C21H14BrF3N6OS and a molecular weight of 535.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID43835174
Molecular FormulaC21H14BrF3N6OS
Molecular Weight535.35 g/mol
Exact Mass534.01
IUPAC Name1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2-c2cnc(SCC(=O)c3ccc(Br)cc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C21H14BrF3N6OS/c1-12-2-8-15(9-3-12)31-19(28-29-30-31)16-10-26-20(27-18(16)21(23,24)25)33-11-17(32)13-4-6-14(22)7-5-13/h2-10H,11H2,1H3
InChIKeyWFNZJDSOPUNEIZ-UHFFFAOYSA-N
XLogP5.18
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.35
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 43835174) is 1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is Cc1ccc(-n2nnnc2-c2cnc(SCC(=O)c3ccc(Br)cc3)nc2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is WFNZJDSOPUNEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N6OS/c1-12-2-8-15(9-3-12)31-19(28-29-30-31)16-10-26-20(27-18(16)21(23,24)25)33-11-17(32)13-4-6-14(22)7-5-13/h2-10H,11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 535.35 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[5-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 43835174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).