4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione

C26H27N3O3S — CID 4868012

IUPAC4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cccc(COc4ccc(C(C)C)cc4)c3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C26H27N3O3S/c1-17(2)19-8-10-21(11-9-19)32-16-18-6-5-7-20(14-18)25-27-28-26(33)29(25)23-13-12-22(30-3)15-24(23)31-4/h5-15,17H,16H2,1-4H3,(H,28,33)
InChIKeyXALZYOGWYBVQHH-UHFFFAOYSA-N
MW461.59 g/mol
LogP6.32
Rot. Bonds8

About 4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione

4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4868012) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID4868012
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cccc(COc4ccc(C(C)C)cc4)c3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C26H27N3O3S/c1-17(2)19-8-10-21(11-9-19)32-16-18-6-5-7-20(14-18)25-27-28-26(33)29(25)23-13-12-22(30-3)15-24(23)31-4/h5-15,17H,16H2,1-4H3,(H,28,33)
InChIKeyXALZYOGWYBVQHH-UHFFFAOYSA-N
XLogP6.32
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione (CID 4868012) is 4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3cccc(COc4ccc(C(C)C)cc4)c3)n[nH]c2=S)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XALZYOGWYBVQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17(2)19-8-10-21(11-9-19)32-16-18-6-5-7-20(14-18)25-27-28-26(33)29(25)23-13-12-22(30-3)15-24(23)31-4/h5-15,17H,16H2,1-4H3,(H,28,33).
What are the key properties of 4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione?
4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 461.59 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4868012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).