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

C23H22N4S2 — CID 19729933

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

2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19729933) has the molecular formula C23H22N4S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• PubChem CID: 19729933
• Molecular Formula: C23H22N4S2
• Molecular Weight: 418.59 g/mol
• Exact Mass: 418.13
• IUPAC Name: 2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1ccccc1C
• InChI: InChI=1S/C23H22N4S2/c1-4-13-27-21(20-8-6-5-7-17(20)3)25-26-23(27)29-15-19-14-28-22(24-19)18-11-9-16(2)10-12-18/h4-12,14H,1,13,15H2,2-3H3
• InChIKey: WKPHHDMKYXNBTI-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 19729933) is 2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

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

The canonical SMILES for 2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1ccccc1C.

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

The InChIKey is WKPHHDMKYXNBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4S2/c1-4-13-27-21(20-8-6-5-7-17(20)3)25-26-23(27)29-15-19-14-28-22(24-19)18-11-9-16(2)10-12-18/h4-12,14H,1,13,15H2,2-3H3.

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

2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 418.59 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19729933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).