4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole

C28H26N4S3 — CID 19643056

About 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole

4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole (PubChem CID 19643056) has the molecular formula C28H26N4S3 and a molecular weight of 514.75 g/mol. Its IUPAC name is 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
• PubChem CID: 19643056
• Molecular Formula: C28H26N4S3
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.13
• IUPAC Name: 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1-c1csc(C)c1-c1ccc(C)cc1
• InChI: InChI=1S/C28H26N4S3/c1-5-13-32-26(24-17-33-20(4)25(24)21-11-9-18(2)10-12-21)30-31-28(32)35-16-23-15-34-27(29-23)22-8-6-7-19(3)14-22/h5-12,14-15,17H,1,13,16H2,2-4H3
• InChIKey: HIPPZUIHGGKPBZ-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 43.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

The IUPAC name of 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole (CID 19643056) is 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole.

What is the SMILES notation for 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

The canonical SMILES for 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole is C=CCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1-c1csc(C)c1-c1ccc(C)cc1.

What is the InChIKey of 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

The InChIKey is HIPPZUIHGGKPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4S3/c1-5-13-32-26(24-17-33-20(4)25(24)21-11-9-18(2)10-12-21)30-31-28(32)35-16-23-15-34-27(29-23)22-8-6-7-19(3)14-22/h5-12,14-15,17H,1,13,16H2,2-4H3.

What are the key properties of 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole has a molecular weight of 514.75 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19643056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).