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

C15H21N3S — CID 115390796

IUPAC3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(CCc2n[nH]c(=S)n2CC(C)C)c1
InChIInChI=1S/C15H21N3S/c1-11(2)10-18-14(16-17-15(18)19)8-7-13-6-4-5-12(3)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,19)
InChIKeyUGQLJIRPAXHACT-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.69
Rot. Bonds5

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

3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390796) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390796
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(CCc2n[nH]c(=S)n2CC(C)C)c1
InChIInChI=1S/C15H21N3S/c1-11(2)10-18-14(16-17-15(18)19)8-7-13-6-4-5-12(3)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,19)
InChIKeyUGQLJIRPAXHACT-UHFFFAOYSA-N
XLogP3.69
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.69
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

4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115389671
3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390802
3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 64573237
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
[5-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594127
4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 115391031
3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 999588
3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 83880781
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
CID 61411389
3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114875266
4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115390887

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 115390796) is 3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(CCc2n[nH]c(=S)n2CC(C)C)c1.
What is the InChIKey of 3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UGQLJIRPAXHACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11(2)10-18-14(16-17-15(18)19)8-7-13-6-4-5-12(3)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,19).
What are the key properties of 3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 275.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).