3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

C21H29N5O2 — CID 142870073

IUPAC3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESCC(=O)C(C)N.CC(COCc1ccccc1)c1nnc2n1CC(C#N)CC2
InChIInChI=1S/C17H20N4O.C4H9NO/c1-13(11-22-12-14-5-3-2-4-6-14)17-20-19-16-8-7-15(9-18)10-21(16)17;1-3(5)4(2)6/h2-6,13,15H,7-8,10-12H2,1H3;3H,5H2,1-2H3
InChIKeyOWYSMPMINZOINS-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.61
Rot. Bonds6

About 3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 142870073) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
PubChem CID142870073
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESCC(=O)C(C)N.CC(COCc1ccccc1)c1nnc2n1CC(C#N)CC2
InChIInChI=1S/C17H20N4O.C4H9NO/c1-13(11-22-12-14-5-3-2-4-6-14)17-20-19-16-8-7-15(9-18)10-21(16)17;1-3(5)4(2)6/h2-6,13,15H,7-8,10-12H2,1H3;3H,5H2,1-2H3
InChIKeyOWYSMPMINZOINS-UHFFFAOYSA-N
XLogP2.61
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-phenylmethoxybutan-2-one
CID 3355727
2-(aminomethyl)-5-methyl-6-phenylmethoxyhexanoic acid
CID 139389936
benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
CID 159637984
benzyl 3-(1-amino-2-phenylmethoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
CID 159637985
2-amino-2-methyl-N-[(1S)-1-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 58783725
3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate
CID 142016974
[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
CID 15965802
3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
CID 89441556
benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate
CID 166954415
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(3R)-3-methyl-4-phenylmethoxybutanenitrile
CID 69233531
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946

Frequently Asked Questions

What is the IUPAC name of 3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The IUPAC name of 3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 142870073) is 3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is CC(=O)C(C)N.CC(COCc1ccccc1)c1nnc2n1CC(C#N)CC2.
What is the InChIKey of 3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The InChIKey is OWYSMPMINZOINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O.C4H9NO/c1-13(11-22-12-14-5-3-2-4-6-14)17-20-19-16-8-7-15(9-18)10-21(16)17;1-3(5)4(2)6/h2-6,13,15H,7-8,10-12H2,1H3;3H,5H2,1-2H3.
What are the key properties of 3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile has a molecular weight of 383.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutan-2-one;3-(1-phenylmethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is sourced from PubChem (CID 142870073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).