3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole

C12H16F3N5S2 — CID 166251548

IUPAC3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(SCc2cnc(SC(F)(F)F)n2C)n1C(C)C
InChIInChI=1S/C12H16F3N5S2/c1-7(2)20-8(3)17-18-11(20)21-6-9-5-16-10(19(9)4)22-12(13,14)15/h5,7H,6H2,1-4H3
InChIKeyXCPJJDNMRUDEOJ-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.81
Rot. Bonds5

About 3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole

3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 166251548) has the molecular formula C12H16F3N5S2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID166251548
Molecular FormulaC12H16F3N5S2
Molecular Weight351.42 g/mol
Exact Mass351.08
IUPAC Name3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(SCc2cnc(SC(F)(F)F)n2C)n1C(C)C
InChIInChI=1S/C12H16F3N5S2/c1-7(2)20-8(3)17-18-11(20)21-6-9-5-16-10(19(9)4)22-12(13,14)15/h5,7H,6H2,1-4H3
InChIKeyXCPJJDNMRUDEOJ-UHFFFAOYSA-N
XLogP3.81
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (CID 166251548) is 3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is Cc1nnc(SCc2cnc(SC(F)(F)F)n2C)n1C(C)C.
What is the InChIKey of 3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is XCPJJDNMRUDEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5S2/c1-7(2)20-8(3)17-18-11(20)21-6-9-5-16-10(19(9)4)22-12(13,14)15/h5,7H,6H2,1-4H3.
What are the key properties of 3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 351.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 166251548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).