4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione

C8H7ClN4S — CID 689061

IUPAC4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C8H7ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKeyOBKJAIJYUZQJFR-UHFFFAOYSA-N
MW226.69 g/mol
LogP1.97
Rot. Bonds1

About 4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 689061) has the molecular formula C8H7ClN4S and a molecular weight of 226.69 g/mol. Its IUPAC name is 4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID689061
Molecular FormulaC8H7ClN4S
Molecular Weight226.69 g/mol
Exact Mass226.01
IUPAC Name4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C8H7ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKeyOBKJAIJYUZQJFR-UHFFFAOYSA-N
XLogP1.97
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 689061) is 4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OBKJAIJYUZQJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14).
What are the key properties of 4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 226.69 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 689061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).