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

C28H32N4OS2 — CID 19639677

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

4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (PubChem CID 19639677) has the molecular formula C28H32N4OS2 and a molecular weight of 504.73 g/mol. Its IUPAC name is 4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
• PubChem CID: 19639677
• Molecular Formula: C28H32N4OS2
• Molecular Weight: 504.73 g/mol
• Exact Mass: 504.20
• IUPAC Name: 4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H32N4OS2/c1-7-16-32-25(20(3)33-23-14-12-21(13-15-23)28(4,5)6)30-31-27(32)35-18-22-17-34-26(29-22)24-11-9-8-10-19(24)2/h7-15,17,20H,1,16,18H2,2-6H3
• InChIKey: VBJCJIOPZJZIMF-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 52.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.73
LogP ≤ 5	7.63
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-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?

The IUPAC name of 4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (CID 19639677) is 4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

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

The canonical SMILES for 4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1C(C)Oc1ccc(C(C)(C)C)cc1.

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

The InChIKey is VBJCJIOPZJZIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4OS2/c1-7-16-32-25(20(3)33-23-14-12-21(13-15-23)28(4,5)6)30-31-27(32)35-18-22-17-34-26(29-22)24-11-9-8-10-19(24)2/h7-15,17,20H,1,16,18H2,2-6H3.

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

4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole has a molecular weight of 504.73 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19639677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).