3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C16H13F2N3S — CID 47004082

IUPAC3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H13F2N3S/c1-21-10-19-20-16(21)22-15(11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-10,15H,1H3
InChIKeyDRHGEYVRNBEVFS-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.97
Rot. Bonds4

About 3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 47004082) has the molecular formula C16H13F2N3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID47004082
Molecular FormulaC16H13F2N3S
Molecular Weight317.36 g/mol
Exact Mass317.08
IUPAC Name3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H13F2N3S/c1-21-10-19-20-16(21)22-15(11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-10,15H,1H3
InChIKeyDRHGEYVRNBEVFS-UHFFFAOYSA-N
XLogP3.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
3-[(4-Fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 777683
3-[(2-Chloro-4-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 613711
3-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 878923
3-[(4-Fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 738290
(E)-N-[3-(Benzylsulfanyl)-4H-1,2,4-triazol-4-YL]-1-[3-(trifluoromethyl)phenyl]methanimine
CID 9629654
3-[(3,5-Dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 39959102
5-(Diphenylmethylthio)-1-methyl-1,2,3,4-tetraazole
CID 673947
3-(diphenylmethylthio)-1H-1,2,4-triazole
CID 777641
3-[(6-Chloro-2-fluorophenyl)methylthio]-4-methyl-1,2,4-triazole
CID 4454021
3-Benzylsulfanyl-[1,2,4]triazol-4-ylamine
CID 292112
4-Methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 701885

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 47004082) is 3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is DRHGEYVRNBEVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3S/c1-21-10-19-20-16(21)22-15(11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-10,15H,1H3.
What are the key properties of 3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 317.36 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 47004082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).