4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

C23H22ClN3O3S — CID 5108141

About 4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 5108141) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
• PubChem CID: 5108141
• Molecular Formula: C23H22ClN3O3S
• Molecular Weight: 455.97 g/mol
• Exact Mass: 455.11
• IUPAC Name: 4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
• SMILES: COCCCn1c(SCc2cc(=O)oc3cc(C)ccc23)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C23H22ClN3O3S/c1-15-4-9-19-17(13-21(28)30-20(19)12-15)14-31-23-26-25-22(27(23)10-3-11-29-2)16-5-7-18(24)8-6-16/h4-9,12-13H,3,10-11,14H2,1-2H3
• InChIKey: QUXWVXMMUBFQMC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 70.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.97
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?

The IUPAC name of 4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 5108141) is 4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

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

The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is COCCCn1c(SCc2cc(=O)oc3cc(C)ccc23)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is QUXWVXMMUBFQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-15-4-9-19-17(13-21(28)30-20(19)12-15)14-31-23-26-25-22(27(23)10-3-11-29-2)16-5-7-18(24)8-6-16/h4-9,12-13H,3,10-11,14H2,1-2H3.

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

4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 455.97 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 5108141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).