2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine

C11H12Cl2N4OS — CID 15578947

IUPAC2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine
SMILESCSc1nc(N)n(CCOc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C11H12Cl2N4OS/c1-19-11-15-10(14)17(16-11)5-6-18-9-7(12)3-2-4-8(9)13/h2-4H,5-6H2,1H3,(H2,14,15,16)
InChIKeyMXBHECFTVCQWSE-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.97
Rot. Bonds5

About 2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine

2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine (PubChem CID 15578947) has the molecular formula C11H12Cl2N4OS and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine
PubChem CID15578947
Molecular FormulaC11H12Cl2N4OS
Molecular Weight319.22 g/mol
Exact Mass318.01
IUPAC Name2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine
SMILESCSc1nc(N)n(CCOc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C11H12Cl2N4OS/c1-19-11-15-10(14)17(16-11)5-6-18-9-7(12)3-2-4-8(9)13/h2-4H,5-6H2,1H3,(H2,14,15,16)
InChIKeyMXBHECFTVCQWSE-UHFFFAOYSA-N
XLogP2.97
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine?
The IUPAC name of 2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine (CID 15578947) is 2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine is CSc1nc(N)n(CCOc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine?
The InChIKey is MXBHECFTVCQWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4OS/c1-19-11-15-10(14)17(16-11)5-6-18-9-7(12)3-2-4-8(9)13/h2-4H,5-6H2,1H3,(H2,14,15,16).
What are the key properties of 2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine?
2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine has a molecular weight of 319.22 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 15578947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).