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

C9H10N4OS — CID 821638

IUPAC4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C9H10N4OS/c10-13-8(11-12-9(13)15)6-14-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,15)
InChIKeyPKDBJOGLFPYJRY-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.23
Rot. Bonds3

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

4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 821638) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID821638
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C9H10N4OS/c10-13-8(11-12-9(13)15)6-14-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,15)
InChIKeyPKDBJOGLFPYJRY-UHFFFAOYSA-N
XLogP1.23
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.23
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-5-[(2,6-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 847810
4-Amino-2,4-dihydro-5-[(4-methoxyphenoxy)methyl]-3H-1,2,4-triazole-3-thione
CID 2374148
4-Amino-5-((4-chlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2546244
4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 772811
4-amino-5-[(3,4-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 4187752
4-cyclohexyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
CID 879174
4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3298745
4-amino-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 5200023
4-methyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 685407
4-Amino-5-((2,4-dichlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3037944
4-amino-5-[(4-ethoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 40538649
5-(Phenoxymethyl)-4-((3-phenyl-2-propenylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6864858

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 821638) is 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is Nn1c(COc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PKDBJOGLFPYJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c10-13-8(11-12-9(13)15)6-14-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,15).
What are the key properties of 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 222.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 821638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).