4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

C18H19N3OS — CID 1265296

IUPAC4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2Cc2ccccc2)cc1C
InChIInChI=1S/C18H19N3OS/c1-13-8-9-16(10-14(13)2)22-12-17-19-20-18(23)21(17)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyAVCHODUZKSHCCE-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.18
Rot. Bonds5

About 4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 1265296) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID1265296
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2Cc2ccccc2)cc1C
InChIInChI=1S/C18H19N3OS/c1-13-8-9-16(10-14(13)2)22-12-17-19-20-18(23)21(17)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyAVCHODUZKSHCCE-UHFFFAOYSA-N
XLogP4.18
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 1265296) is 4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(OCc2n[nH]c(=S)n2Cc2ccccc2)cc1C.
What is the InChIKey of 4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AVCHODUZKSHCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13-8-9-16(10-14(13)2)22-12-17-19-20-18(23)21(17)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,20,23).
What are the key properties of 4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 325.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1265296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).