3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole

C6H7ClF3N3S — CID 106432471

IUPAC3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCSC(F)(F)F
InChIInChI=1S/C6H7ClF3N3S/c1-4-11-12-5(7)13(4)2-3-14-6(8,9)10/h2-3H2,1H3
InChIKeyDLYHJTJVROYOPS-UHFFFAOYSA-N
MW245.66 g/mol
LogP2.49
Rot. Bonds3

About 3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole

3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole (PubChem CID 106432471) has the molecular formula C6H7ClF3N3S and a molecular weight of 245.66 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole
PubChem CID106432471
Molecular FormulaC6H7ClF3N3S
Molecular Weight245.66 g/mol
Exact Mass245.00
IUPAC Name3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCSC(F)(F)F
InChIInChI=1S/C6H7ClF3N3S/c1-4-11-12-5(7)13(4)2-3-14-6(8,9)10/h2-3H2,1H3
InChIKeyDLYHJTJVROYOPS-UHFFFAOYSA-N
XLogP2.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole (CID 106432471) is 3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole is Cc1nnc(Cl)n1CCSC(F)(F)F.
What is the InChIKey of 3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole?
The InChIKey is DLYHJTJVROYOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3N3S/c1-4-11-12-5(7)13(4)2-3-14-6(8,9)10/h2-3H2,1H3.
What are the key properties of 3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole?
3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole has a molecular weight of 245.66 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 106432471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).