tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate

C16H20N4O3 — CID 10757780

IUPACtert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate
SMILESCC(C)(C)OC(=O)Nn1nnc2cccc(C#CCCCO)c21
InChIInChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)18-20-14-12(8-5-4-6-11-21)9-7-10-13(14)17-19-20/h7,9-10,21H,4,6,11H2,1-3H3,(H,18,22)
InChIKeyHQZHWSMZKPIAKZ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.03
Rot. Bonds3

About tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate

tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate (PubChem CID 10757780) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate
PubChem CID10757780
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nametert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate
SMILESCC(C)(C)OC(=O)Nn1nnc2cccc(C#CCCCO)c21
InChIInChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)18-20-14-12(8-5-4-6-11-21)9-7-10-13(14)17-19-20/h7,9-10,21H,4,6,11H2,1-3H3,(H,18,22)
InChIKeyHQZHWSMZKPIAKZ-UHFFFAOYSA-N
XLogP2.03
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate (CID 10757780) is tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate is CC(C)(C)OC(=O)Nn1nnc2cccc(C#CCCCO)c21.
What is the InChIKey of tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate?
The InChIKey is HQZHWSMZKPIAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)18-20-14-12(8-5-4-6-11-21)9-7-10-13(14)17-19-20/h7,9-10,21H,4,6,11H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate?
tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate has a molecular weight of 316.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate is sourced from PubChem (CID 10757780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).