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

C23H21ClN4S2 — CID 17302981

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

4-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (PubChem CID 17302981) has the molecular formula C23H21ClN4S2 and a molecular weight of 453.04 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
• PubChem CID: 17302981
• Molecular Formula: C23H21ClN4S2
• Molecular Weight: 453.04 g/mol
• Exact Mass: 452.09
• IUPAC Name: 4-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
• SMILES: C=CCn1c(Cc2ccc(Cl)cc2)nnc1SCc1csc(-c2ccccc2C)n1
• InChI: InChI=1S/C23H21ClN4S2/c1-3-12-28-21(13-17-8-10-18(24)11-9-17)26-27-23(28)30-15-19-14-29-22(25-19)20-7-5-4-6-16(20)2/h3-11,14H,1,12-13,15H2,2H3
• InChIKey: FSWHEENFWBPMNT-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.04
LogP ≤ 5	6.43
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 4-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?

The IUPAC name of 4-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (CID 17302981) is 4-[[5-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?

The canonical SMILES for 4-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is C=CCn1c(Cc2ccc(Cl)cc2)nnc1SCc1csc(-c2ccccc2C)n1.

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

The InChIKey is FSWHEENFWBPMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4S2/c1-3-12-28-21(13-17-8-10-18(24)11-9-17)26-27-23(28)30-15-19-14-29-22(25-19)20-7-5-4-6-16(20)2/h3-11,14H,1,12-13,15H2,2H3.

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

4-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole has a molecular weight of 453.04 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 17302981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).