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

C10H11N3OS — CID 3619630

IUPAC5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(Cc2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C10H11N3OS/c1-14-8-4-2-7(3-5-8)6-9-11-10(15)13-12-9/h2-5H,6H2,1H3,(H2,11,12,13,15)
InChIKeyATPCEIOKAYOLMB-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.07
Rot. Bonds3

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

5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 3619630) has the molecular formula C10H11N3OS and a molecular weight of 221.29 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID3619630
Molecular FormulaC10H11N3OS
Molecular Weight221.29 g/mol
Exact Mass221.06
IUPAC Name5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(Cc2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C10H11N3OS/c1-14-8-4-2-7(3-5-8)6-9-11-10(15)13-12-9/h2-5H,6H2,1H3,(H2,11,12,13,15)
InChIKeyATPCEIOKAYOLMB-UHFFFAOYSA-N
XLogP2.07
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 3619630) is 5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccc(Cc2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is ATPCEIOKAYOLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-14-8-4-2-7(3-5-8)6-9-11-10(15)13-12-9/h2-5H,6H2,1H3,(H2,11,12,13,15).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 221.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 3619630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).