N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine

C21H21ClN6O4S2 — CID 163864166

About N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine

N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine (PubChem CID 163864166) has the molecular formula C21H21ClN6O4S2 and a molecular weight of 521.02 g/mol. Its IUPAC name is N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine
• PubChem CID: 163864166
• Molecular Formula: C21H21ClN6O4S2
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.08
• IUPAC Name: N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine
• SMILES: C=S(c1cc(OC)c(OC)cc1Cc1nnc2sc(-c3ccc([N+](=O)[O-])cc3Cl)nn12)N(C)C
• InChI: InChI=1S/C21H21ClN6O4S2/c1-26(2)34(5)18-11-17(32-4)16(31-3)8-12(18)9-19-23-24-21-27(19)25-20(33-21)14-7-6-13(28(29)30)10-15(14)22/h6-8,10-11H,5,9H2,1-4H3
• InChIKey: PFEBOFILWYWVOI-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 107.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine?

The IUPAC name of N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine (CID 163864166) is N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine.

What is the SMILES notation for N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine?

The canonical SMILES for N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine is C=S(c1cc(OC)c(OC)cc1Cc1nnc2sc(-c3ccc([N+](=O)[O-])cc3Cl)nn12)N(C)C.

What is the InChIKey of N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine?

The InChIKey is PFEBOFILWYWVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4S2/c1-26(2)34(5)18-11-17(32-4)16(31-3)8-12(18)9-19-23-24-21-27(19)25-20(33-21)14-7-6-13(28(29)30)10-15(14)22/h6-8,10-11H,5,9H2,1-4H3.

What are the key properties of N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine?

N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine has a molecular weight of 521.02 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine is sourced from PubChem (CID 163864166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).