tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate

C16H20N4O3 — CID 15399138

IUPACtert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate
SMILESCCC(O)C#Cc1cccc2nnn(NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C16H20N4O3/c1-5-12(21)10-9-11-7-6-8-13-14(11)20(19-17-13)18-15(22)23-16(2,3)4/h6-8,12,21H,5H2,1-4H3,(H,18,22)
InChIKeyRRYSDDRLQYLGGY-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate

tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate (PubChem CID 15399138) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate
PubChem CID15399138
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nametert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate
SMILESCCC(O)C#Cc1cccc2nnn(NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C16H20N4O3/c1-5-12(21)10-9-11-7-6-8-13-14(11)20(19-17-13)18-15(22)23-16(2,3)4/h6-8,12,21H,5H2,1-4H3,(H,18,22)
InChIKeyRRYSDDRLQYLGGY-UHFFFAOYSA-N
XLogP2.03
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate (CID 15399138) is tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate is CCC(O)C#Cc1cccc2nnn(NC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate?
The InChIKey is RRYSDDRLQYLGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-5-12(21)10-9-11-7-6-8-13-14(11)20(19-17-13)18-15(22)23-16(2,3)4/h6-8,12,21H,5H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate?
tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate has a molecular weight of 316.36 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate is sourced from PubChem (CID 15399138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).