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

C11H13N3OS — CID 2215568

IUPAC5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCCOc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C11H13N3OS/c1-2-7-15-9-5-3-8(4-6-9)10-12-11(16)14-13-10/h3-6H,2,7H2,1H3,(H2,12,13,14,16)
InChIKeyZWKUQWHFPHHISH-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.92
Rot. Bonds4

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

5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 2215568) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID2215568
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCCOc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C11H13N3OS/c1-2-7-15-9-5-3-8(4-6-9)10-12-11(16)14-13-10/h3-6H,2,7H2,1H3,(H2,12,13,14,16)
InChIKeyZWKUQWHFPHHISH-UHFFFAOYSA-N
XLogP2.92
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.92
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

5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thiol
CID 689101
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-Methoxybenzothiohydrazide
CID 668207
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
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
Benzamidine, p-butoxy-, monohydrochloride
CID 3015453
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
4-(4-Allyloxy-benzylamino)-4H-[1,2,4]triazole-3-thiol
CID 2215726
2-Benzyl-5-(4-methoxy-phenyl)-2H-[1,2,4]triazole-3-thiol
CID 17903316
4-Ethoxy-benzamidine
CID 5048318

Frequently Asked Questions

What is the IUPAC name of 5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 2215568) is 5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is CCCOc1ccc(-c2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is ZWKUQWHFPHHISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-7-15-9-5-3-8(4-6-9)10-12-11(16)14-13-10/h3-6H,2,7H2,1H3,(H2,12,13,14,16).
What are the key properties of 5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 235.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 2215568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).