[5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine

C12H24N4O — CID 112594107

IUPAC[5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCOCCCc1nnc(CN)n1CC(C)C
InChIInChI=1S/C12H24N4O/c1-4-17-7-5-6-11-14-15-12(8-13)16(11)9-10(2)3/h10H,4-9,13H2,1-3H3
InChIKeyODYNKCQLFZLMNX-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.36
Rot. Bonds8

About [5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine

[5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112594107) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is [5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112594107
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name[5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCOCCCc1nnc(CN)n1CC(C)C
InChIInChI=1S/C12H24N4O/c1-4-17-7-5-6-11-14-15-12(8-13)16(11)9-10(2)3/h10H,4-9,13H2,1-3H3
InChIKeyODYNKCQLFZLMNX-UHFFFAOYSA-N
XLogP1.36
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (CID 112594107) is [5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is CCOCCCc1nnc(CN)n1CC(C)C.
What is the InChIKey of [5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ODYNKCQLFZLMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-4-17-7-5-6-11-14-15-12(8-13)16(11)9-10(2)3/h10H,4-9,13H2,1-3H3.
What are the key properties of [5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
[5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 240.35 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112594107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).