tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate

C17H20N6O3S — CID 58894104

IUPACtert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc2nccc(-c3cccs3)n2n1
InChIInChI=1S/C17H20N6O3S/c1-10(19-16(25)26-17(2,3)4)13(24)20-14-21-15-18-8-7-11(23(15)22-14)12-6-5-9-27-12/h5-10H,1-4H3,(H,19,25)(H,20,22,24)
InChIKeyBXYRQGSAYVUSIF-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate (PubChem CID 58894104) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate
PubChem CID58894104
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Nametert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc2nccc(-c3cccs3)n2n1
InChIInChI=1S/C17H20N6O3S/c1-10(19-16(25)26-17(2,3)4)13(24)20-14-21-15-18-8-7-11(23(15)22-14)12-6-5-9-27-12/h5-10H,1-4H3,(H,19,25)(H,20,22,24)
InChIKeyBXYRQGSAYVUSIF-UHFFFAOYSA-N
XLogP2.70
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate (CID 58894104) is tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1nc2nccc(-c3cccs3)n2n1.
What is the InChIKey of tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate?
The InChIKey is BXYRQGSAYVUSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-10(19-16(25)26-17(2,3)4)13(24)20-14-21-15-18-8-7-11(23(15)22-14)12-6-5-9-27-12/h5-10H,1-4H3,(H,19,25)(H,20,22,24).
What are the key properties of tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate has a molecular weight of 388.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 58894104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).