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

C8H6Cl2N4S — CID 3791997

IUPAC4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cc(Cl)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C8H6Cl2N4S/c9-4-1-2-6(10)5(3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
InChIKeyDSCXMYPOTJOLEZ-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.63
Rot. Bonds1

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

4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3791997) has the molecular formula C8H6Cl2N4S and a molecular weight of 261.14 g/mol. Its IUPAC name is 4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3791997
Molecular FormulaC8H6Cl2N4S
Molecular Weight261.14 g/mol
Exact Mass259.97
IUPAC Name4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cc(Cl)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C8H6Cl2N4S/c9-4-1-2-6(10)5(3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
InChIKeyDSCXMYPOTJOLEZ-UHFFFAOYSA-N
XLogP2.63
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.63
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-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione (CID 3791997) is 4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2cc(Cl)ccc2Cl)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DSCXMYPOTJOLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N4S/c9-4-1-2-6(10)5(3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15).
What are the key properties of 4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 261.14 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3791997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).