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

C12H22N4O3 — CID 164925898

IUPACtert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CCOCCCN)n1
InChIInChI=1S/C12H22N4O3/c1-12(2,3)19-11(17)16-9-14-10(15-16)5-8-18-7-4-6-13/h9H,4-8,13H2,1-3H3
InChIKeyVLHYOOHHKXBBSF-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.97
Rot. Bonds6

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

tert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate (PubChem CID 164925898) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate
PubChem CID164925898
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Nametert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CCOCCCN)n1
InChIInChI=1S/C12H22N4O3/c1-12(2,3)19-11(17)16-9-14-10(15-16)5-8-18-7-4-6-13/h9H,4-8,13H2,1-3H3
InChIKeyVLHYOOHHKXBBSF-UHFFFAOYSA-N
XLogP0.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.97
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-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate (CID 164925898) is tert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(CCOCCCN)n1.
What is the InChIKey of tert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate?
The InChIKey is VLHYOOHHKXBBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-12(2,3)19-11(17)16-9-14-10(15-16)5-8-18-7-4-6-13/h9H,4-8,13H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate?
tert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 0.97, 6 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-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 164925898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).