4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione

C19H21N3O2S — CID 156612654

IUPAC4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccc(OCC(C)C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C19H21N3O2S/c1-13(2)12-24-17-8-4-14(5-9-17)18-20-21-19(25)22(18)15-6-10-16(23-3)11-7-15/h4-11,13H,12H2,1-3H3,(H,21,25)
InChIKeyLBABXQMKMVJLCF-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.64
Rot. Bonds6

About 4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione

4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 156612654) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID156612654
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccc(OCC(C)C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C19H21N3O2S/c1-13(2)12-24-17-8-4-14(5-9-17)18-20-21-19(25)22(18)15-6-10-16(23-3)11-7-15/h4-11,13H,12H2,1-3H3,(H,21,25)
InChIKeyLBABXQMKMVJLCF-UHFFFAOYSA-N
XLogP4.64
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
1-[4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 704743
4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2196284
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5311680
4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione
CID 132516254
4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 2038222
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3730040

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione (CID 156612654) is 4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3ccc(OCC(C)C)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LBABXQMKMVJLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-13(2)12-24-17-8-4-14(5-9-17)18-20-21-19(25)22(18)15-6-10-16(23-3)11-7-15/h4-11,13H,12H2,1-3H3,(H,21,25).
What are the key properties of 4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione?
4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 355.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 156612654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).