4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

C26H28ClN3O2S — CID 3376016

About 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 3376016) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
• PubChem CID: 3376016
• Molecular Formula: C26H28ClN3O2S
• Molecular Weight: 482.05 g/mol
• Exact Mass: 481.16
• IUPAC Name: 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
• SMILES: CCCCCCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C26H28ClN3O2S/c1-4-5-6-7-14-30-25(19-9-11-21(27)12-10-19)28-29-26(30)33-16-20-15-23(31)32-24-18(3)17(2)8-13-22(20)24/h8-13,15H,4-7,14,16H2,1-3H3
• InChIKey: RYTTZABEADDKTO-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.05
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?

The IUPAC name of 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 3376016) is 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.

What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?

The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is CCCCCCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?

The InChIKey is RYTTZABEADDKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-4-5-6-7-14-30-25(19-9-11-21(27)12-10-19)28-29-26(30)33-16-20-15-23(31)32-24-18(3)17(2)8-13-22(20)24/h8-13,15H,4-7,14,16H2,1-3H3.

What are the key properties of 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?

4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 482.05 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 3376016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).