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

C14H19N3S — CID 115390994

IUPAC3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-c2n[nH]c(=S)n2CC(C)C)c1
InChIInChI=1S/C14H19N3S/c1-9(2)8-17-13(15-16-14(17)18)12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H,16,18)
InChIKeyOSBOKBHHISOGTN-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.88
Rot. Bonds3

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

3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390994) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390994
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-c2n[nH]c(=S)n2CC(C)C)c1
InChIInChI=1S/C14H19N3S/c1-9(2)8-17-13(15-16-14(17)18)12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H,16,18)
InChIKeyOSBOKBHHISOGTN-UHFFFAOYSA-N
XLogP3.88
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.88
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

3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114103145
3-(2-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390801
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 3461408
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812505
3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390949
3-(3-bromo-2-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 107954498
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
CID 82443160
3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843761
3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 82452246
3-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390850

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 115390994) is 3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(C)c(-c2n[nH]c(=S)n2CC(C)C)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OSBOKBHHISOGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-9(2)8-17-13(15-16-14(17)18)12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H,16,18).
What are the key properties of 3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 261.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).