4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine

C20H14F3N5OS — CID 146293570

IUPAC4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nccc(SCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)n1
InChIInChI=1S/C20H14F3N5OS/c21-20(22,23)19-24-11-10-18(25-19)30-13-14-12-28(27-26-14)15-6-8-17(9-7-15)29-16-4-2-1-3-5-16/h1-12H,13H2
InChIKeyCEZJOYJOPRVETI-UHFFFAOYSA-N
MW429.43 g/mol
LogP5.16
Rot. Bonds6

About 4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine

4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 146293570) has the molecular formula C20H14F3N5OS and a molecular weight of 429.43 g/mol. Its IUPAC name is 4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine
PubChem CID146293570
Molecular FormulaC20H14F3N5OS
Molecular Weight429.43 g/mol
Exact Mass429.09
IUPAC Name4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nccc(SCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)n1
InChIInChI=1S/C20H14F3N5OS/c21-20(22,23)19-24-11-10-18(25-19)30-13-14-12-28(27-26-14)15-6-8-17(9-7-15)29-16-4-2-1-3-5-16/h1-12H,13H2
InChIKeyCEZJOYJOPRVETI-UHFFFAOYSA-N
XLogP5.16
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine (CID 146293570) is 4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine is FC(F)(F)c1nccc(SCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)n1.
What is the InChIKey of 4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is CEZJOYJOPRVETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5OS/c21-20(22,23)19-24-11-10-18(25-19)30-13-14-12-28(27-26-14)15-6-8-17(9-7-15)29-16-4-2-1-3-5-16/h1-12H,13H2.
What are the key properties of 4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine?
4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 429.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 146293570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).