tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate

C17H22N4O2 — CID 118198848

IUPACtert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nnn2c1CCCC2c1ccccc1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)18-15-14-11-7-10-13(21(14)20-19-15)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,18,22)
InChIKeyGQQOGPHZXDGCRV-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate

tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate (PubChem CID 118198848) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate
PubChem CID118198848
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nametert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nnn2c1CCCC2c1ccccc1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)18-15-14-11-7-10-13(21(14)20-19-15)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,18,22)
InChIKeyGQQOGPHZXDGCRV-UHFFFAOYSA-N
XLogP3.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate (CID 118198848) is tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate is CC(C)(C)OC(=O)Nc1nnn2c1CCCC2c1ccccc1.
What is the InChIKey of tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate?
The InChIKey is GQQOGPHZXDGCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)18-15-14-11-7-10-13(21(14)20-19-15)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate?
tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate has a molecular weight of 314.39 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate is sourced from PubChem (CID 118198848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).