4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H15N3O2S — CID 146562971

IUPAC4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(O)c(-c2n[nH]c(=S)n2Cc2ccccc2)c1
InChIInChI=1S/C16H15N3O2S/c1-21-12-7-8-14(20)13(9-12)15-17-18-16(22)19(15)10-11-5-3-2-4-6-11/h2-9,20H,10H2,1H3,(H,18,22)
InChIKeySRMDEQXOBBCPEG-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.37
Rot. Bonds4

About 4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 146562971) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID146562971
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(O)c(-c2n[nH]c(=S)n2Cc2ccccc2)c1
InChIInChI=1S/C16H15N3O2S/c1-21-12-7-8-14(20)13(9-12)15-17-18-16(22)19(15)10-11-5-3-2-4-6-11/h2-9,20H,10H2,1H3,(H,18,22)
InChIKeySRMDEQXOBBCPEG-UHFFFAOYSA-N
XLogP3.37
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 146562971) is 4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(O)c(-c2n[nH]c(=S)n2Cc2ccccc2)c1.
What is the InChIKey of 4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SRMDEQXOBBCPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-21-12-7-8-14(20)13(9-12)15-17-18-16(22)19(15)10-11-5-3-2-4-6-11/h2-9,20H,10H2,1H3,(H,18,22).
What are the key properties of 4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 313.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146562971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).