methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

C22H23ClN4O2S — CID 146100572

About methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 146100572) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
• PubChem CID: 146100572
• Molecular Formula: C22H23ClN4O2S
• Molecular Weight: 442.97 g/mol
• Exact Mass: 442.12
• IUPAC Name: methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
• SMILES: CCn1c(-c2ccc(Cl)cc2)nn(CN2Cc3ccccc3C(C(=O)OC)C2)c1=S
• InChI: InChI=1S/C22H23ClN4O2S/c1-3-26-20(15-8-10-17(23)11-9-15)24-27(22(26)30)14-25-12-16-6-4-5-7-18(16)19(13-25)21(28)29-2/h4-11,19H,3,12-14H2,1-2H3
• InChIKey: PMEFLVDTMYCJIJ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 52.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.97
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?

The IUPAC name of methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 146100572) is methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.

What is the SMILES notation for methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?

The canonical SMILES for methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is CCn1c(-c2ccc(Cl)cc2)nn(CN2Cc3ccccc3C(C(=O)OC)C2)c1=S.

What is the InChIKey of methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?

The InChIKey is PMEFLVDTMYCJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-3-26-20(15-8-10-17(23)11-9-15)24-27(22(26)30)14-25-12-16-6-4-5-7-18(16)19(13-25)21(28)29-2/h4-11,19H,3,12-14H2,1-2H3.

What are the key properties of methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?

methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 442.97 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 146100572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).