2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate

C17H20N6O3 — CID 167853037

IUPAC2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(NCc2nnc3c(=O)[nH]ccn23)c1
InChIInChI=1S/C17H20N6O3/c1-11(2)10-26-17(25)20-13-5-3-4-12(8-13)19-9-14-21-22-15-16(24)18-6-7-23(14)15/h3-8,11,19H,9-10H2,1-2H3,(H,18,24)(H,20,25)
InChIKeyLYTJEWRZLHTFNS-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.23
Rot. Bonds6

About 2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate

2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate (PubChem CID 167853037) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate
PubChem CID167853037
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(NCc2nnc3c(=O)[nH]ccn23)c1
InChIInChI=1S/C17H20N6O3/c1-11(2)10-26-17(25)20-13-5-3-4-12(8-13)19-9-14-21-22-15-16(24)18-6-7-23(14)15/h3-8,11,19H,9-10H2,1-2H3,(H,18,24)(H,20,25)
InChIKeyLYTJEWRZLHTFNS-UHFFFAOYSA-N
XLogP2.23
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate (CID 167853037) is 2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate is CC(C)COC(=O)Nc1cccc(NCc2nnc3c(=O)[nH]ccn23)c1.
What is the InChIKey of 2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate?
The InChIKey is LYTJEWRZLHTFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-11(2)10-26-17(25)20-13-5-3-4-12(8-13)19-9-14-21-22-15-16(24)18-6-7-23(14)15/h3-8,11,19H,9-10H2,1-2H3,(H,18,24)(H,20,25).
What are the key properties of 2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate?
2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate has a molecular weight of 356.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 167853037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).