tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate

C17H25N5O3 — CID 60613145

IUPACtert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
SMILESCN(Cc1nnc2ccccn12)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N5O3/c1-17(2,3)25-16(24)18-10-7-9-15(23)21(4)12-14-20-19-13-8-5-6-11-22(13)14/h5-6,8,11H,7,9-10,12H2,1-4H3,(H,18,24)
InChIKeyZOFOOHPKKHZQNV-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.99
Rot. Bonds6

About tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate (PubChem CID 60613145) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
PubChem CID60613145
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Nametert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
SMILESCN(Cc1nnc2ccccn12)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N5O3/c1-17(2,3)25-16(24)18-10-7-9-15(23)21(4)12-14-20-19-13-8-5-6-11-22(13)14/h5-6,8,11H,7,9-10,12H2,1-4H3,(H,18,24)
InChIKeyZOFOOHPKKHZQNV-UHFFFAOYSA-N
XLogP1.99
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887028
tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate
CID 111886225
tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
CID 86907873
tert-butyl N-[4-oxo-4-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylamino]butyl]carbamate
CID 60614861
tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate
CID 9474241
tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 51217490
tert-butyl N-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]carbamate
CID 139028210
tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
CID 178019449
N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111015196
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 9277255
tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate
CID 96540508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate (CID 60613145) is tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate is CN(Cc1nnc2ccccn12)C(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate?
The InChIKey is ZOFOOHPKKHZQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-17(2,3)25-16(24)18-10-7-9-15(23)21(4)12-14-20-19-13-8-5-6-11-22(13)14/h5-6,8,11H,7,9-10,12H2,1-4H3,(H,18,24).
What are the key properties of tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate has a molecular weight of 347.42 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 60613145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).