tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate

C18H23N5O2 — CID 11405104

IUPACtert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc2c3ccccc3cnn12
InChIInChI=1S/C18H23N5O2/c1-11(2)14(20-17(24)25-18(3,4)5)16-22-21-15-13-9-7-6-8-12(13)10-19-23(15)16/h6-11,14H,1-5H3,(H,20,24)/t14-/m0/s1
InChIKeyZJYCGSSITDXXDT-AWEZNQCLSA-N
MW341.42 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate

tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate (PubChem CID 11405104) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate
PubChem CID11405104
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Nametert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc2c3ccccc3cnn12
InChIInChI=1S/C18H23N5O2/c1-11(2)14(20-17(24)25-18(3,4)5)16-22-21-15-13-9-7-6-8-12(13)10-19-23(15)16/h6-11,14H,1-5H3,(H,20,24)/t14-/m0/s1
InChIKeyZJYCGSSITDXXDT-AWEZNQCLSA-N
XLogP3.50
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate (CID 11405104) is tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc2c3ccccc3cnn12.
What is the InChIKey of tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate?
The InChIKey is ZJYCGSSITDXXDT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-11(2)14(20-17(24)25-18(3,4)5)16-22-21-15-13-9-7-6-8-12(13)10-19-23(15)16/h6-11,14H,1-5H3,(H,20,24)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate?
tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate has a molecular weight of 341.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate is sourced from PubChem (CID 11405104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).