[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine

C₁₃H₁₇N₅O₃ — CID 115943926

About [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine

[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115943926) has the molecular formula C₁₃H₁₇N₅O₃ and a molecular weight of 291.31 g/mol. Its IUPAC name is [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

• Compound Name: [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
• PubChem CID: 115943926
• Molecular Formula: C₁₃H₁₇N₅O₃
• Molecular Weight: 291.31 g/mol
• Exact Mass: 291.13
• IUPAC Name: [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
• SMILES: COCCn1c(CN)nnc1-c1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H17N5O3/c1-9-3-4-11(18(19)20)10(7-9)13-16-15-12(8-14)17(13)5-6-21-2/h3-4,7H,5-6,8,14H2,1-2H3
• InChIKey: PSJKMEFRKLYVMG-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 109.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.31
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?

The IUPAC name of [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (CID 115943926) is [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.

What is the SMILES notation for [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?

The canonical SMILES for [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is COCCn1c(CN)nnc1-c1cc(C)ccc1[N+](=O)[O-].

What is the InChIKey of [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?

The InChIKey is PSJKMEFRKLYVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-9-3-4-11(18(19)20)10(7-9)13-16-15-12(8-14)17(13)5-6-21-2/h3-4,7H,5-6,8,14H2,1-2H3.

What are the key properties of [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?

[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 291.31 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115943926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115943926 — identifiers, structure, computed properties (public domain)

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