3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine

C10H10Cl2N4OS — CID 4849812

IUPAC3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCOc2c(Cl)cccc2Cl)n[nH]1
InChIInChI=1S/C10H10Cl2N4OS/c11-6-2-1-3-7(12)8(6)17-4-5-18-10-14-9(13)15-16-10/h1-3H,4-5H2,(H3,13,14,15,16)
InChIKeyDGCQESBNDLAOTJ-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.86
Rot. Bonds5

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

3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 4849812) has the molecular formula C10H10Cl2N4OS and a molecular weight of 305.19 g/mol. Its IUPAC name is 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID4849812
Molecular FormulaC10H10Cl2N4OS
Molecular Weight305.19 g/mol
Exact Mass304.00
IUPAC Name3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCOc2c(Cl)cccc2Cl)n[nH]1
InChIInChI=1S/C10H10Cl2N4OS/c11-6-2-1-3-7(12)8(6)17-4-5-18-10-14-9(13)15-16-10/h1-3H,4-5H2,(H3,13,14,15,16)
InChIKeyDGCQESBNDLAOTJ-UHFFFAOYSA-N
XLogP2.86
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 4849812) is 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCCOc2c(Cl)cccc2Cl)n[nH]1.
What is the InChIKey of 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is DGCQESBNDLAOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N4OS/c11-6-2-1-3-7(12)8(6)17-4-5-18-10-14-9(13)15-16-10/h1-3H,4-5H2,(H3,13,14,15,16).
What are the key properties of 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 305.19 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 4849812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).