4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole

C24H26N4O3S2 — CID 34512877

About 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole

4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 34512877) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
• PubChem CID: 34512877
• Molecular Formula: C24H26N4O3S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.14
• IUPAC Name: 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
• SMILES: COCCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C24H26N4O3S2/c1-29-13-7-12-28-22(18-10-11-20(30-2)21(14-18)31-3)26-27-24(28)33-16-19-15-32-23(25-19)17-8-5-4-6-9-17/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3
• InChIKey: LOSUJQJGOLJPGR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 71.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?

The IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 34512877) is 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

What is the SMILES notation for 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?

The canonical SMILES for 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is COCCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc(OC)c(OC)c1.

What is the InChIKey of 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?

The InChIKey is LOSUJQJGOLJPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-29-13-7-12-28-22(18-10-11-20(30-2)21(14-18)31-3)26-27-24(28)33-16-19-15-32-23(25-19)17-8-5-4-6-9-17/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3.

What are the key properties of 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?

4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 482.63 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 34512877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).