3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C17H17N3OS — CID 764335

IUPAC3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(COc3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N3OS/c1-12-6-8-14(9-7-12)20-16(18-19-17(20)22)11-21-15-5-3-4-13(2)10-15/h3-10H,11H2,1-2H3,(H,19,22)
InChIKeyCZXQLCORKIRNNC-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.13
Rot. Bonds4

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

3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 764335) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID764335
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(COc3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N3OS/c1-12-6-8-14(9-7-12)20-16(18-19-17(20)22)11-21-15-5-3-4-13(2)10-15/h3-10H,11H2,1-2H3,(H,19,22)
InChIKeyCZXQLCORKIRNNC-UHFFFAOYSA-N
XLogP4.13
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.13
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 3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 764335) is 3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(COc3cccc(C)c3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CZXQLCORKIRNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12-6-8-14(9-7-12)20-16(18-19-17(20)22)11-21-15-5-3-4-13(2)10-15/h3-10H,11H2,1-2H3,(H,19,22).
What are the key properties of 3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 311.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).