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

C10H12N4OS — CID 823320

IUPAC4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-9-12-13-10(16)14(9)11/h2-5H,6,11H2,1H3,(H,13,16)
InChIKeyRPGVZQCLIGREBE-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.25
Rot. Bonds3

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

4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 823320) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID823320
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-9-12-13-10(16)14(9)11/h2-5H,6,11H2,1H3,(H,13,16)
InChIKeyRPGVZQCLIGREBE-UHFFFAOYSA-N
XLogP1.25
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.25
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-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-amino-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 782156
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 854615
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
4-Ethyl-5-[3-(4-methoxy-3-methyl-phenyl)-propyl]-4H-[1,2,4]triazole-3-thiol
CID 971813
4-amino-5-[(3,4-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 4187752
3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859304
4-allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 764321
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
4-amino-5-(4-butoxybenzyl)-4H-1,2,4-triazole-3-thiol
CID 5197642
1-(1-(4-Methoxyphenyl)propan-2-ylidene)thiosemicarbazide
CID 6393074

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 823320) is 4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(Cc2n[nH]c(=S)n2N)cc1.
What is the InChIKey of 4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RPGVZQCLIGREBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-9-12-13-10(16)14(9)11/h2-5H,6,11H2,1H3,(H,13,16).
What are the key properties of 4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 236.30 g/mol, XLogP of 1.25, 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-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 823320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).