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

C11H12Cl2N4OS — CID 15578948

IUPAC1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine
SMILESCSc1nc(N)nn1CCOc1c(Cl)cccc1Cl
InChIInChI=1S/C11H12Cl2N4OS/c1-19-11-15-10(14)16-17(11)5-6-18-9-7(12)3-2-4-8(9)13/h2-4H,5-6H2,1H3,(H2,14,16)
InChIKeyOUVLWGXMAUYYBX-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.97
Rot. Bonds5

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

1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine (PubChem CID 15578948) has the molecular formula C11H12Cl2N4OS and a molecular weight of 319.22 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine
PubChem CID15578948
Molecular FormulaC11H12Cl2N4OS
Molecular Weight319.22 g/mol
Exact Mass318.01
IUPAC Name1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine
SMILESCSc1nc(N)nn1CCOc1c(Cl)cccc1Cl
InChIInChI=1S/C11H12Cl2N4OS/c1-19-11-15-10(14)16-17(11)5-6-18-9-7(12)3-2-4-8(9)13/h2-4H,5-6H2,1H3,(H2,14,16)
InChIKeyOUVLWGXMAUYYBX-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine?
The IUPAC name of 1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine (CID 15578948) is 1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine is CSc1nc(N)nn1CCOc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine?
The InChIKey is OUVLWGXMAUYYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4OS/c1-19-11-15-10(14)16-17(11)5-6-18-9-7(12)3-2-4-8(9)13/h2-4H,5-6H2,1H3,(H2,14,16).
What are the key properties of 1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine?
1-[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 1-[2-(2,6-dichlorophenoxy)ethyl]-5-methylsulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 15578948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).