2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine

C15H12F3N5S — CID 132502650

IUPAC2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine
SMILESCSc1nc(Cn2cc(-c3ccccc3)nn2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H12F3N5S/c1-24-14-19-11(7-13(20-14)15(16,17)18)8-23-9-12(21-22-23)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyWGPHLTBXRVMBMC-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.52
Rot. Bonds4

About 2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine

2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 132502650) has the molecular formula C15H12F3N5S and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine
PubChem CID132502650
Molecular FormulaC15H12F3N5S
Molecular Weight351.36 g/mol
Exact Mass351.08
IUPAC Name2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine
SMILESCSc1nc(Cn2cc(-c3ccccc3)nn2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H12F3N5S/c1-24-14-19-11(7-13(20-14)15(16,17)18)8-23-9-12(21-22-23)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyWGPHLTBXRVMBMC-UHFFFAOYSA-N
XLogP3.52
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
CID 174984307
1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole
CID 118906956
2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
CID 175801513
4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
CID 155935922
2-methylsulfanyl-4-naphthalen-1-yl-6-(trifluoromethyl)pyrimidine
CID 134201964
bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate
CID 139132083
trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide
CID 102386878
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
4-(furan-2-yl)-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 167530542
diphenyl-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phosphane
CID 102256886
4-methyl-2-[[4-(2-phenylethyl)triazol-1-yl]methyl]-6-(trifluoromethyl)pyrimidine
CID 56712768

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine (CID 132502650) is 2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine is CSc1nc(Cn2cc(-c3ccccc3)nn2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is WGPHLTBXRVMBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5S/c1-24-14-19-11(7-13(20-14)15(16,17)18)8-23-9-12(21-22-23)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3.
What are the key properties of 2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine?
2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 351.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 132502650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).