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

C14H19N3OS — CID 115391125

IUPAC3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(Cc2ccc(C)c(C)c2)n[nH]c1=S
InChIInChI=1S/C14H19N3OS/c1-10-4-5-12(8-11(10)2)9-13-15-16-14(19)17(13)6-7-18-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,19)
InChIKeyCQNKJCBNDGRCCD-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.79
Rot. Bonds5

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

3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391125) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391125
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(Cc2ccc(C)c(C)c2)n[nH]c1=S
InChIInChI=1S/C14H19N3OS/c1-10-4-5-12(8-11(10)2)9-13-15-16-14(19)17(13)6-7-18-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,19)
InChIKeyCQNKJCBNDGRCCD-UHFFFAOYSA-N
XLogP2.79
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.79
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-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 113300452
4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115390581
4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391229
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102
3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300083
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115389671
3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27518149
3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391250
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 115391281
4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 104783587

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 115391125) is 3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(Cc2ccc(C)c(C)c2)n[nH]c1=S.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CQNKJCBNDGRCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10-4-5-12(8-11(10)2)9-13-15-16-14(19)17(13)6-7-18-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,19).
What are the key properties of 3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).