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

C8H9N5OS — CID 105063706

IUPAC4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cnccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C8H9N5OS/c1-14-6-4-10-3-2-5(6)7-11-12-8(15)13(7)9/h2-4H,9H2,1H3,(H,12,15)
InChIKeyBNLFPJPAGBOWTL-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.73
Rot. Bonds2

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

4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione (PubChem CID 105063706) has the molecular formula C8H9N5OS and a molecular weight of 223.26 g/mol. Its IUPAC name is 4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione
PubChem CID105063706
Molecular FormulaC8H9N5OS
Molecular Weight223.26 g/mol
Exact Mass223.05
IUPAC Name4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cnccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C8H9N5OS/c1-14-6-4-10-3-2-5(6)7-11-12-8(15)13(7)9/h2-4H,9H2,1H3,(H,12,15)
InChIKeyBNLFPJPAGBOWTL-UHFFFAOYSA-N
XLogP0.73
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 64950878
4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 69058666
4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 59052418
4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 102883560
3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride
CID 105064798
4-(3-methoxy-4-pyridinyl)-1,3-thiazol-2-amine
CID 105064795
4-amino-3-(3,4-diethyl-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 155176332
5-(3-methoxy-4-pyridinyl)-2-methyl-1,2,4-triazol-3-amine
CID 105063345
4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 14571966
3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300499
4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione
CID 10998218
4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 748123

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione (CID 105063706) is 4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione is COc1cnccc1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BNLFPJPAGBOWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5OS/c1-14-6-4-10-3-2-5(6)7-11-12-8(15)13(7)9/h2-4H,9H2,1H3,(H,12,15).
What are the key properties of 4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 223.26 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 105063706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).