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

C9H9ClN4OS — CID 2546244

IUPAC4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C9H9ClN4OS/c10-6-1-3-7(4-2-6)15-5-8-12-13-9(16)14(8)11/h1-4H,5,11H2,(H,13,16)
InChIKeyVKXMIAZOMPVHIM-UHFFFAOYSA-N
MW256.72 g/mol
LogP1.89
Rot. Bonds3

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

4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2546244) has the molecular formula C9H9ClN4OS and a molecular weight of 256.72 g/mol. Its IUPAC name is 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2546244
Molecular FormulaC9H9ClN4OS
Molecular Weight256.72 g/mol
Exact Mass256.02
IUPAC Name4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C9H9ClN4OS/c10-6-1-3-7(4-2-6)15-5-8-12-13-9(16)14(8)11/h1-4H,5,11H2,(H,13,16)
InChIKeyVKXMIAZOMPVHIM-UHFFFAOYSA-N
XLogP1.89
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-2,4-dihydro-5-[(4-methoxyphenoxy)methyl]-3H-1,2,4-triazole-3-thione
CID 2374148
4-Amino-2,4-dihydro-5-(phenoxymethyl)-3H-1,2,4-triazole-3-thione
CID 821638
5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 764372
4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 772811
4-Amino-5-((2,4-dichlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3037944
4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 756974
4-amino-5-[(4-ethoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 40538649
3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2818260
4-amino-5-[(4-fluorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 902459
5-[1-(4-chlorophenoxy)ethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2818267
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-amino-5-((4-chloro-2-methylphenoxy)methyl)-
CID 3087629
4-Amino-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 3087631

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 2546244) is 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is Nn1c(COc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VKXMIAZOMPVHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4OS/c10-6-1-3-7(4-2-6)15-5-8-12-13-9(16)14(8)11/h1-4H,5,11H2,(H,13,16).
What are the key properties of 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 256.72 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2546244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).