4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

C32H27N3O2S — CID 2472633

About 4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 2472633) has the molecular formula C32H27N3O2S and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
• PubChem CID: 2472633
• Molecular Formula: C32H27N3O2S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.18
• IUPAC Name: 4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
• SMILES: Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCc2cc(=O)oc3cc(C)ccc23)c(C)c1
• InChI: InChI=1S/C32H27N3O2S/c1-20-12-14-28(22(3)15-20)35-30(17-24-9-6-8-23-7-4-5-10-26(23)24)33-34-32(35)38-19-25-18-31(36)37-29-16-21(2)11-13-27(25)29/h4-16,18H,17,19H2,1-3H3
• InChIKey: CWOIREPWVBIPPF-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?

The IUPAC name of 4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 2472633) is 4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

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

The canonical SMILES for 4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCc2cc(=O)oc3cc(C)ccc23)c(C)c1.

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

The InChIKey is CWOIREPWVBIPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O2S/c1-20-12-14-28(22(3)15-20)35-30(17-24-9-6-8-23-7-4-5-10-26(23)24)33-34-32(35)38-19-25-18-31(36)37-29-16-21(2)11-13-27(25)29/h4-16,18H,17,19H2,1-3H3.

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

4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 517.65 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 2472633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).