4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione

C24H22ClN3O4S — CID 132516254

IUPAC4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(COc2ccc(-c3n[nH]c(=S)n3-c3ccc(Cl)cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H22ClN3O4S/c1-29-20-12-15(13-21(30-2)22(20)31-3)14-32-19-10-4-16(5-11-19)23-26-27-24(33)28(23)18-8-6-17(25)7-9-18/h4-13H,14H2,1-3H3,(H,27,33)
InChIKeyGENDRNWOVPWGIZ-UHFFFAOYSA-N
MW483.98 g/mol
LogP5.86
Rot. Bonds8

About 4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione

4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 132516254) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID132516254
Molecular FormulaC24H22ClN3O4S
Molecular Weight483.98 g/mol
Exact Mass483.10
IUPAC Name4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(COc2ccc(-c3n[nH]c(=S)n3-c3ccc(Cl)cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H22ClN3O4S/c1-29-20-12-15(13-21(30-2)22(20)31-3)14-32-19-10-4-16(5-11-19)23-26-27-24(33)28(23)18-8-6-17(25)7-9-18/h4-13H,14H2,1-3H3,(H,27,33)
InChIKeyGENDRNWOVPWGIZ-UHFFFAOYSA-N
XLogP5.86
TPSA70.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.98
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2196284
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 156612654
4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2732211
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(4-chlorophenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860812
3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 102496884
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 56683997
4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 107622235
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione (CID 132516254) is 4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione is COc1cc(COc2ccc(-c3n[nH]c(=S)n3-c3ccc(Cl)cc3)cc2)cc(OC)c1OC.
What is the InChIKey of 4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GENDRNWOVPWGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c1-29-20-12-15(13-21(30-2)22(20)31-3)14-32-19-10-4-16(5-11-19)23-26-27-24(33)28(23)18-8-6-17(25)7-9-18/h4-13H,14H2,1-3H3,(H,27,33).
What are the key properties of 4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 483.98 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 132516254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).