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

C11H13N3OS — CID 685407

IUPAC4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1OCc1n[nH]c(=S)n1C
InChIInChI=1S/C11H13N3OS/c1-8-5-3-4-6-9(8)15-7-10-12-13-11(16)14(10)2/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyZIAZOOGALKWASS-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.37
Rot. Bonds3

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

4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 685407) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID685407
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1OCc1n[nH]c(=S)n1C
InChIInChI=1S/C11H13N3OS/c1-8-5-3-4-6-9(8)15-7-10-12-13-11(16)14(10)2/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyZIAZOOGALKWASS-UHFFFAOYSA-N
XLogP2.37
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.37
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-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 668741
4-amino-5-[(2,6-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 847810
4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 702854
4-Amino-2,4-dihydro-5-(phenoxymethyl)-3H-1,2,4-triazole-3-thione
CID 821638
4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 772811
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945
4-amino-5-[(3,4-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 4187752
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 802658
4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1600600
3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione
CID 3685837
4-[(2-chloro-3-phenyl-2-propen-1-ylidene)amino]-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 6888371

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 685407) is 4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccccc1OCc1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZIAZOOGALKWASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-8-5-3-4-6-9(8)15-7-10-12-13-11(16)14(10)2/h3-6H,7H2,1-2H3,(H,13,16).
What are the key properties of 4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 235.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 685407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).