2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C16H21N5O — CID 53192653

IUPAC2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCNCC(=O)N1CCC(c2nncn2-c2ccccc2)CC1
InChIInChI=1S/C16H21N5O/c1-17-11-15(22)20-9-7-13(8-10-20)16-19-18-12-21(16)14-5-3-2-4-6-14/h2-6,12-13,17H,7-11H2,1H3
InChIKeyHETCTZMSMXQBHO-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.19
Rot. Bonds4

About 2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 53192653) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID53192653
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCNCC(=O)N1CCC(c2nncn2-c2ccccc2)CC1
InChIInChI=1S/C16H21N5O/c1-17-11-15(22)20-9-7-13(8-10-20)16-19-18-12-21(16)14-5-3-2-4-6-14/h2-6,12-13,17H,7-11H2,1H3
InChIKeyHETCTZMSMXQBHO-UHFFFAOYSA-N
XLogP1.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea
CID 138674558
N-{[2-(3,5-Dimethyl-4h-1,2,4-Triazol-4-Yl)phenyl]methyl}acetamide
CID 131633051
N-(2-methylpropyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 2107599
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-benzyl-1,2,4-triazole-3-carboxamide
CID 56836709
US11059809, Example 3
CID 137367609
US11691968, Example 121
CID 168474701
N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopentanecarboxamide
CID 40148143
N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide
CID 40148144
7-(4-fluorophenyl)-3-(propan-2-yl)-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 42585065
N-[(3-Fluorophenyl)methyl]-1-(4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 42692648
N-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42692651
N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42692691

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 53192653) is 2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is CNCC(=O)N1CCC(c2nncn2-c2ccccc2)CC1.
What is the InChIKey of 2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is HETCTZMSMXQBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-17-11-15(22)20-9-7-13(8-10-20)16-19-18-12-21(16)14-5-3-2-4-6-14/h2-6,12-13,17H,7-11H2,1H3.
What are the key properties of 2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 299.38 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 53192653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).