1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

C20H23N5O2 — CID 133081378

IUPAC1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(CNc2nc(-c3ccccn3)nn2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H23N5O2/c1-20(2,3)18(26)25-19(22-13-14-8-10-15(27-4)11-9-14)23-17(24-25)16-7-5-6-12-21-16/h5-12H,13H2,1-4H3,(H,22,23,24)
InChIKeyVIDTVJXJNNXQMK-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.65
Rot. Bonds5

About 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 133081378) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID133081378
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(CNc2nc(-c3ccccn3)nn2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H23N5O2/c1-20(2,3)18(26)25-19(22-13-14-8-10-15(27-4)11-9-14)23-17(24-25)16-7-5-6-12-21-16/h5-12H,13H2,1-4H3,(H,22,23,24)
InChIKeyVIDTVJXJNNXQMK-UHFFFAOYSA-N
XLogP3.65
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-[5-[(4-Methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 4313559
N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 44454940
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-3-ylpropanamide
CID 866891
5-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 655783
N-(4-methoxybenzyl)-1-(3-methylbutanoyl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-amine
CID 3360319
1-[5-[(4-Methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one
CID 4007214
1-[5-[(4-Methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 5129485
N-[6-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]acetamide
CID 25128668
N-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]acetamide
CID 25132806
N-[(4-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 137647696
7-(difluoromethyl)-N-(4-methoxybenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1093979
1-[(4-methoxyphenyl)acetyl]-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 970094

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (CID 133081378) is 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(CNc2nc(-c3ccccn3)nn2C(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is VIDTVJXJNNXQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-20(2,3)18(26)25-19(22-13-14-8-10-15(27-4)11-9-14)23-17(24-25)16-7-5-6-12-21-16/h5-12H,13H2,1-4H3,(H,22,23,24).
What are the key properties of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 365.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 133081378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).