4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C12H9F6N3S — CID 2743787

IUPAC4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCn1c(SCc2ccc(C(F)(F)F)cc2)nnc1C(F)(F)F
InChIInChI=1S/C12H9F6N3S/c1-21-9(12(16,17)18)19-20-10(21)22-6-7-2-4-8(5-3-7)11(13,14)15/h2-5H,6H2,1H3
InChIKeyBYYUASHXMXINDH-UHFFFAOYSA-N
MW341.28 g/mol
LogP4.14
Rot. Bonds3

About 4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 2743787) has the molecular formula C12H9F6N3S and a molecular weight of 341.28 g/mol. Its IUPAC name is 4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID2743787
Molecular FormulaC12H9F6N3S
Molecular Weight341.28 g/mol
Exact Mass341.04
IUPAC Name4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCn1c(SCc2ccc(C(F)(F)F)cc2)nnc1C(F)(F)F
InChIInChI=1S/C12H9F6N3S/c1-21-9(12(16,17)18)19-20-10(21)22-6-7-2-4-8(5-3-7)11(13,14)15/h2-5H,6H2,1H3
InChIKeyBYYUASHXMXINDH-UHFFFAOYSA-N
XLogP4.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 2743787) is 4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is Cn1c(SCc2ccc(C(F)(F)F)cc2)nnc1C(F)(F)F.
What is the InChIKey of 4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is BYYUASHXMXINDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3S/c1-21-9(12(16,17)18)19-20-10(21)22-6-7-2-4-8(5-3-7)11(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 341.28 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2743787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).