4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione

C10H7Cl2N7OS — CID 3004184

IUPAC4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(/N=N/c2c(O)[nH]c3c(Cl)cc(Cl)cc23)n[nH]c1=S
InChIInChI=1S/C10H7Cl2N7OS/c11-3-1-4-6(5(12)2-3)14-8(20)7(4)15-16-9-17-18-10(21)19(9)13/h1-2,14,20H,13H2,(H,18,21)/b16-15+
InChIKeySLETXGXTGUJQHH-FOCLMDBBSA-N
MW344.19 g/mol
LogP3.56
Rot. Bonds2

About 4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3004184) has the molecular formula C10H7Cl2N7OS and a molecular weight of 344.19 g/mol. Its IUPAC name is 4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione
PubChem CID3004184
Molecular FormulaC10H7Cl2N7OS
Molecular Weight344.19 g/mol
Exact Mass342.98
IUPAC Name4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(/N=N/c2c(O)[nH]c3c(Cl)cc(Cl)cc23)n[nH]c1=S
InChIInChI=1S/C10H7Cl2N7OS/c11-3-1-4-6(5(12)2-3)14-8(20)7(4)15-16-9-17-18-10(21)19(9)13/h1-2,14,20H,13H2,(H,18,21)/b16-15+
InChIKeySLETXGXTGUJQHH-FOCLMDBBSA-N
XLogP3.56
TPSA120.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione (CID 3004184) is 4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione is Nn1c(/N=N/c2c(O)[nH]c3c(Cl)cc(Cl)cc23)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SLETXGXTGUJQHH-FOCLMDBBSA-N. The full InChI is InChI=1S/C10H7Cl2N7OS/c11-3-1-4-6(5(12)2-3)14-8(20)7(4)15-16-9-17-18-10(21)19(9)13/h1-2,14,20H,13H2,(H,18,21)/b16-15+.
What are the key properties of 4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 344.19 g/mol, XLogP of 3.56, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)diazenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3004184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).