tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate

C11H21N5O2 — CID 121208835

IUPACtert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc(CN)nn1
InChIInChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)13-5-4-6-16-8-9(7-12)14-15-16/h8H,4-7,12H2,1-3H3,(H,13,17)
InChIKeyKXTBJHGOGABFEC-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.65
Rot. Bonds5

About tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate

tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate (PubChem CID 121208835) has the molecular formula C11H21N5O2 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate
PubChem CID121208835
Molecular FormulaC11H21N5O2
Molecular Weight255.32 g/mol
Exact Mass255.17
IUPAC Nametert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc(CN)nn1
InChIInChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)13-5-4-6-16-8-9(7-12)14-15-16/h8H,4-7,12H2,1-3H3,(H,13,17)
InChIKeyKXTBJHGOGABFEC-UHFFFAOYSA-N
XLogP0.65
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate (CID 121208835) is tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cc(CN)nn1.
What is the InChIKey of tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate?
The InChIKey is KXTBJHGOGABFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)13-5-4-6-16-8-9(7-12)14-15-16/h8H,4-7,12H2,1-3H3,(H,13,17).
What are the key properties of tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]carbamate is sourced from PubChem (CID 121208835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).