4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

C17H17N3OS — CID 18524371

IUPAC4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(COc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C17H17N3OS/c1-12-8-9-13(2)15(10-12)20-16(18-19-17(20)22)11-21-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,22)
InChIKeySMHVGSDYPSPXBU-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.13
Rot. Bonds4

About 4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 18524371) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID18524371
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(COc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C17H17N3OS/c1-12-8-9-13(2)15(10-12)20-16(18-19-17(20)22)11-21-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,22)
InChIKeySMHVGSDYPSPXBU-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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Related Compounds

4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3994273
3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3632391
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
4-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799
4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 115390611
4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300756
4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114257660
3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 4052098
4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
CID 1482830
3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735500

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 18524371) is 4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(C)c(-n2c(COc3ccccc3)n[nH]c2=S)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SMHVGSDYPSPXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12-8-9-13(2)15(10-12)20-16(18-19-17(20)22)11-21-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,22).
What are the key properties of 4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-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 4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18524371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).