tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate

C13H24N4O3 — CID 164926267

IUPACtert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate
SMILESCNCCCOCCc1ncn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H24N4O3/c1-13(2,3)20-12(18)17-10-15-11(16-17)6-9-19-8-5-7-14-4/h10,14H,5-9H2,1-4H3
InChIKeyKVVVRTUKLCGRDJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.23
Rot. Bonds7

About tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate

tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate (PubChem CID 164926267) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate
PubChem CID164926267
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Nametert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate
SMILESCNCCCOCCc1ncn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H24N4O3/c1-13(2,3)20-12(18)17-10-15-11(16-17)6-9-19-8-5-7-14-4/h10,14H,5-9H2,1-4H3
InChIKeyKVVVRTUKLCGRDJ-UHFFFAOYSA-N
XLogP1.23
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate (CID 164926267) is tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate is CNCCCOCCc1ncn(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate?
The InChIKey is KVVVRTUKLCGRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-13(2,3)20-12(18)17-10-15-11(16-17)6-9-19-8-5-7-14-4/h10,14H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate?
tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 164926267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).