tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate

C16H22N6O2 — CID 114199928

IUPACtert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N)c(N2CCn3cnnc3C2)c1
InChIInChI=1S/C16H22N6O2/c1-16(2,3)24-15(23)19-11-4-5-12(17)13(8-11)21-6-7-22-10-18-20-14(22)9-21/h4-5,8,10H,6-7,9,17H2,1-3H3,(H,19,23)
InChIKeyXZFLBZLDZHKYEE-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.23
Rot. Bonds2

About tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate

tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate (PubChem CID 114199928) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate
PubChem CID114199928
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Nametert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N)c(N2CCn3cnnc3C2)c1
InChIInChI=1S/C16H22N6O2/c1-16(2,3)24-15(23)19-11-4-5-12(17)13(8-11)21-6-7-22-10-18-20-14(22)9-21/h4-5,8,10H,6-7,9,17H2,1-3H3,(H,19,23)
InChIKeyXZFLBZLDZHKYEE-UHFFFAOYSA-N
XLogP2.23
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid
CID 64575249
tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate
CID 171512326
N-(4-amino-3-piperidin-1-ylphenyl)acetamide
CID 69310437
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3H-indole-1-carboxylate
CID 153489870
tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
CID 112984524
tert-butyl N-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]carbamate
CID 167742005
tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate
CID 56500216
tert-butyl N-[4-[(4-amino-3-pyridinyl)amino]phenyl]carbamate
CID 178174217
tert-butyl N-(2-amino-5-pyrrolidin-1-ylphenyl)carbamate
CID 146281522
N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 64579981
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate (CID 114199928) is tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(N)c(N2CCn3cnnc3C2)c1.
What is the InChIKey of tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate?
The InChIKey is XZFLBZLDZHKYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-16(2,3)24-15(23)19-11-4-5-12(17)13(8-11)21-6-7-22-10-18-20-14(22)9-21/h4-5,8,10H,6-7,9,17H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate?
tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate has a molecular weight of 330.39 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]carbamate is sourced from PubChem (CID 114199928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).