4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole

C13H15ClFN3S — CID 610340

IUPAC4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFN3S/c1-13(2,3)18-8-16-17-12(18)19-7-9-10(14)5-4-6-11(9)15/h4-6,8H,7H2,1-3H3
InChIKeyYXFYQXHBANFHSM-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.12
Rot. Bonds3

About 4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole

4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 610340) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID610340
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC Name4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFN3S/c1-13(2,3)18-8-16-17-12(18)19-7-9-10(14)5-4-6-11(9)15/h4-6,8H,7H2,1-3H3
InChIKeyYXFYQXHBANFHSM-UHFFFAOYSA-N
XLogP4.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1H-1,2,4-triazole
CID 728266
3-Chloro-4-{[(4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}benzonitrile
CID 685255
5-(2-Chloro-benzylsulfanyl)-1H-[1,2,4]triazole
CID 706537
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-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 903937
3-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 609257
3-[(6-Chloro-2-fluorophenyl)methylthio]-4-methyl-1,2,4-triazole
CID 4454021
3-[(2,4-Dichlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 760884
3-[(2,6-Dichlorophenyl)methylthio]-4-methyl-1,2,4-triazole
CID 777905
3-[(2-Fluorophenyl)methylthio]-4-methyl-1,2,4-triazole
CID 851420
3-[(3-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 4247239

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 610340) is 4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole is CC(C)(C)n1cnnc1SCc1c(F)cccc1Cl.
What is the InChIKey of 4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is YXFYQXHBANFHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S/c1-13(2,3)18-8-16-17-12(18)19-7-9-10(14)5-4-6-11(9)15/h4-6,8H,7H2,1-3H3.
What are the key properties of 4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 299.80 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 610340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).