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

C12H15N3S — CID 104602117

IUPAC2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione
SMILESCc1cccc(CCc2nc(=S)n(C)[nH]2)c1
InChIInChI=1S/C12H15N3S/c1-9-4-3-5-10(8-9)6-7-11-13-12(16)15(2)14-11/h3-5,8H,6-7H2,1-2H3,(H,13,14,16)
InChIKeyKLZDCQIQQCOTEB-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.57
Rot. Bonds3

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

2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione (PubChem CID 104602117) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione
PubChem CID104602117
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione
SMILESCc1cccc(CCc2nc(=S)n(C)[nH]2)c1
InChIInChI=1S/C12H15N3S/c1-9-4-3-5-10(8-9)6-7-11-13-12(16)15(2)14-11/h3-5,8H,6-7H2,1-2H3,(H,13,14,16)
InChIKeyKLZDCQIQQCOTEB-UHFFFAOYSA-N
XLogP2.57
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3-methylphenyl)ethyl]-1H-benzimidazol-4-yl]methanamine
CID 104721289
3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390796
methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 62367431
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
2-methyl-5-[2-(3-methylphenyl)ethyl]aniline
CID 143291717
2-(3-methylphenyl)ethanolate
CID 142208639
6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547293
4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione
CID 81335561
2-amino-6-[(3-methylphenyl)methyl]-1H-1,3,5-triazine-4-thione
CID 83240427
6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547117
2-[2-(3-methylphenyl)ethyl]pyrazolidin-3-one
CID 105456569
5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde
CID 112709308

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione (CID 104602117) is 2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione is Cc1cccc(CCc2nc(=S)n(C)[nH]2)c1.
What is the InChIKey of 2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is KLZDCQIQQCOTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9-4-3-5-10(8-9)6-7-11-13-12(16)15(2)14-11/h3-5,8H,6-7H2,1-2H3,(H,13,14,16).
What are the key properties of 2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione?
2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 233.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104602117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).