4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione

C10H10Cl2N4OS — CID 3087633

IUPAC4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(Oc1ccc(Cl)cc1Cl)c1n[nH]c(=S)n1N
InChIInChI=1S/C10H10Cl2N4OS/c1-5(9-14-15-10(18)16(9)13)17-8-3-2-6(11)4-7(8)12/h2-5H,13H2,1H3,(H,15,18)
InChIKeyZVLXVPQNFCLEFV-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.10
Rot. Bonds3

About 4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3087633) has the molecular formula C10H10Cl2N4OS and a molecular weight of 305.19 g/mol. Its IUPAC name is 4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID3087633
Molecular FormulaC10H10Cl2N4OS
Molecular Weight305.19 g/mol
Exact Mass304.00
IUPAC Name4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(Oc1ccc(Cl)cc1Cl)c1n[nH]c(=S)n1N
InChIInChI=1S/C10H10Cl2N4OS/c1-5(9-14-15-10(18)16(9)13)17-8-3-2-6(11)4-7(8)12/h2-5H,13H2,1H3,(H,15,18)
InChIKeyZVLXVPQNFCLEFV-UHFFFAOYSA-N
XLogP3.10
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 3087633) is 4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione is CC(Oc1ccc(Cl)cc1Cl)c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZVLXVPQNFCLEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N4OS/c1-5(9-14-15-10(18)16(9)13)17-8-3-2-6(11)4-7(8)12/h2-5H,13H2,1H3,(H,15,18).
What are the key properties of 4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 305.19 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3087633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).