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

C14H16N4O3 — CID 11129956

IUPACtert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate
SMILESCC(C)(C)OC(=O)Nn1nnc2cccc(C#CCO)c21
InChIInChI=1S/C14H16N4O3/c1-14(2,3)21-13(20)16-18-12-10(7-5-9-19)6-4-8-11(12)15-17-18/h4,6,8,19H,9H2,1-3H3,(H,16,20)
InChIKeyPBAFQOLSPHEKNW-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.25
Rot. Bonds1

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

tert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate (PubChem CID 11129956) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is tert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate
PubChem CID11129956
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nametert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate
SMILESCC(C)(C)OC(=O)Nn1nnc2cccc(C#CCO)c21
InChIInChI=1S/C14H16N4O3/c1-14(2,3)21-13(20)16-18-12-10(7-5-9-19)6-4-8-11(12)15-17-18/h4,6,8,19H,9H2,1-3H3,(H,16,20)
InChIKeyPBAFQOLSPHEKNW-UHFFFAOYSA-N
XLogP1.25
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.25
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-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate (CID 11129956) is tert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate is CC(C)(C)OC(=O)Nn1nnc2cccc(C#CCO)c21.
What is the InChIKey of tert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate?
The InChIKey is PBAFQOLSPHEKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-14(2,3)21-13(20)16-18-12-10(7-5-9-19)6-4-8-11(12)15-17-18/h4,6,8,19H,9H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate?
tert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate has a molecular weight of 288.31 g/mol, XLogP of 1.25, 1 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-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate is sourced from PubChem (CID 11129956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).