5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C9H9N3OS — CID 689101

IUPAC5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)
InChIKeyUSRWSSVQAGNWRI-UHFFFAOYSA-N
MW207.26 g/mol
LogP2.14
Rot. Bonds2

About 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 689101) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID689101
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)
InChIKeyUSRWSSVQAGNWRI-UHFFFAOYSA-N
XLogP2.14
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dihydro-5-(4-hydroxyphenyl)-3H-1,2,4-triazole-3-thione
CID 689100
5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 676755
5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 820006
4-Methoxybenzenecarboximidamide
CID 229074
4-Methoxybenzothiohydrazide
CID 668207
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-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thiol
CID 888792
5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2214914
3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-(2-methoxyphenyl)-
CID 927247
4-Methoxybenzamidine Hydrochloride
CID 12326219

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 689101) is 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccc(-c2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is USRWSSVQAGNWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14).
What are the key properties of 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 207.26 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 689101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).