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

C10H11ClN4OS — CID 3087632

IUPAC4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(Oc1ccc(Cl)cc1)c1n[nH]c(=S)n1N
InChIInChI=1S/C10H11ClN4OS/c1-6(9-13-14-10(17)15(9)12)16-8-4-2-7(11)3-5-8/h2-6H,12H2,1H3,(H,14,17)
InChIKeyWOTWEYDLLKQWAU-UHFFFAOYSA-N
MW270.75 g/mol
LogP2.45
Rot. Bonds3

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

4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3087632) has the molecular formula C10H11ClN4OS and a molecular weight of 270.75 g/mol. Its IUPAC name is 4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID3087632
Molecular FormulaC10H11ClN4OS
Molecular Weight270.75 g/mol
Exact Mass270.03
IUPAC Name4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(Oc1ccc(Cl)cc1)c1n[nH]c(=S)n1N
InChIInChI=1S/C10H11ClN4OS/c1-6(9-13-14-10(17)15(9)12)16-8-4-2-7(11)3-5-8/h2-6H,12H2,1H3,(H,14,17)
InChIKeyWOTWEYDLLKQWAU-UHFFFAOYSA-N
XLogP2.45
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.75
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione with MolForge

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

Launch Full Analysis

Related Compounds

CID 2374148
CID 2374148
CID 2546244
CID 2546244
CID 821638
CID 821638
CID 764372
CID 764372
CID 756974
CID 756974
CID 3037944
CID 3037944
CID 40538649
CID 40538649
CID 2818260
CID 2818260
CID 902459
CID 902459
CID 2818267
CID 2818267
CID 3087629
CID 3087629
CID 3087631
CID 3087631

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 3087632) is 4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione is CC(Oc1ccc(Cl)cc1)c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WOTWEYDLLKQWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4OS/c1-6(9-13-14-10(17)15(9)12)16-8-4-2-7(11)3-5-8/h2-6H,12H2,1H3,(H,14,17).
What are the key properties of 4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[1-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 270.75 g/mol, XLogP of 2.45, 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-(4-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3087632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).