4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione

C11H13N3S — CID 951871

IUPAC4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(C)n[nH]c2=S)cc1
InChIInChI=1S/C11H13N3S/c1-3-9-4-6-10(7-5-9)14-8(2)12-13-11(14)15/h4-7H,3H2,1-2H3,(H,13,15)
InChIKeyUTRPRTZAONVXSZ-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.80
Rot. Bonds2

About 4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione

4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 951871) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID951871
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(C)n[nH]c2=S)cc1
InChIInChI=1S/C11H13N3S/c1-3-9-4-6-10(7-5-9)14-8(2)12-13-11(14)15/h4-7H,3H2,1-2H3,(H,13,15)
InChIKeyUTRPRTZAONVXSZ-UHFFFAOYSA-N
XLogP2.80
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.80
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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-
CID 785151
5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
4-(2,4-dimethylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 779364
4-(4-Trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 2743628
5-((4-Methylphenyl)amino)-1,3,4-thiadiazole-2(3H)-thione
CID 707007
5-{[(4-methylphenyl)amino]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 755890
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
5-benzyl-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2356955
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 951871) is 4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is CCc1ccc(-n2c(C)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UTRPRTZAONVXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-3-9-4-6-10(7-5-9)14-8(2)12-13-11(14)15/h4-7H,3H2,1-2H3,(H,13,15).
What are the key properties of 4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 219.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 951871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).