5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

C11H12ClFN4OS — CID 75397706

IUPAC5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCOc1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFN4OS/c1-17-10(14)15-16-11(17)19-5-4-18-9-3-2-7(13)6-8(9)12/h2-3,6H,4-5H2,1H3,(H2,14,15)
InChIKeyWLBBWBGWGIHFDH-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.36
Rot. Bonds5

About 5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 75397706) has the molecular formula C11H12ClFN4OS and a molecular weight of 302.76 g/mol. Its IUPAC name is 5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID75397706
Molecular FormulaC11H12ClFN4OS
Molecular Weight302.76 g/mol
Exact Mass302.04
IUPAC Name5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCOc1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFN4OS/c1-17-10(14)15-16-11(17)19-5-4-18-9-3-2-7(13)6-8(9)12/h2-3,6H,4-5H2,1H3,(H2,14,15)
InChIKeyWLBBWBGWGIHFDH-UHFFFAOYSA-N
XLogP2.36
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 75397706) is 5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCCOc1ccc(F)cc1Cl.
What is the InChIKey of 5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is WLBBWBGWGIHFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4OS/c1-17-10(14)15-16-11(17)19-5-4-18-9-3-2-7(13)6-8(9)12/h2-3,6H,4-5H2,1H3,(H2,14,15).
What are the key properties of 5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 302.76 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 75397706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).