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

C9H8Cl2N4OS — CID 3037944

IUPAC4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(COc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C9H8Cl2N4OS/c10-5-1-2-7(6(11)3-5)16-4-8-13-14-9(17)15(8)12/h1-3H,4,12H2,(H,14,17)
InChIKeyQESGKBGZPADFHW-UHFFFAOYSA-N
MW291.16 g/mol
LogP2.54
Rot. Bonds3

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

4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3037944) has the molecular formula C9H8Cl2N4OS and a molecular weight of 291.16 g/mol. Its IUPAC name is 4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID3037944
Molecular FormulaC9H8Cl2N4OS
Molecular Weight291.16 g/mol
Exact Mass289.98
IUPAC Name4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(COc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C9H8Cl2N4OS/c10-5-1-2-7(6(11)3-5)16-4-8-13-14-9(17)15(8)12/h1-3H,4,12H2,(H,14,17)
InChIKeyQESGKBGZPADFHW-UHFFFAOYSA-N
XLogP2.54
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 52.54
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-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 3037944) is 4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is Nn1c(COc2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is QESGKBGZPADFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4OS/c10-5-1-2-7(6(11)3-5)16-4-8-13-14-9(17)15(8)12/h1-3H,4,12H2,(H,14,17).
What are the key properties of 4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 291.16 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3037944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).