2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone

C16H21N5O — CID 143877241

IUPAC2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone
SMILESCNc1ccc(-c2n[nH]c(CC(=O)N3CCCCC3)n2)cc1
InChIInChI=1S/C16H21N5O/c1-17-13-7-5-12(6-8-13)16-18-14(19-20-16)11-15(22)21-9-3-2-4-10-21/h5-8,17H,2-4,9-11H2,1H3,(H,18,19,20)
InChIKeyZYZRQVLLHCERBQ-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.07
Rot. Bonds4

About 2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone

2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone (PubChem CID 143877241) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone
PubChem CID143877241
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone
SMILESCNc1ccc(-c2n[nH]c(CC(=O)N3CCCCC3)n2)cc1
InChIInChI=1S/C16H21N5O/c1-17-13-7-5-12(6-8-13)16-18-14(19-20-16)11-15(22)21-9-3-2-4-10-21/h5-8,17H,2-4,9-11H2,1H3,(H,18,19,20)
InChIKeyZYZRQVLLHCERBQ-UHFFFAOYSA-N
XLogP2.07
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(methylamino)phenoxy]-1-piperidin-1-ylethanone
CID 54908646
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427
3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 120566277
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone
CID 50980189
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 104699013
1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
CID 162635004
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117168
methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 56852081
1-(azetidin-1-yl)-2-[4-(methylamino)phenoxy]ethanone
CID 61026928
N-cyclohexyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168691
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 120566139

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone (CID 143877241) is 2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone is CNc1ccc(-c2n[nH]c(CC(=O)N3CCCCC3)n2)cc1.
What is the InChIKey of 2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone?
The InChIKey is ZYZRQVLLHCERBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-17-13-7-5-12(6-8-13)16-18-14(19-20-16)11-15(22)21-9-3-2-4-10-21/h5-8,17H,2-4,9-11H2,1H3,(H,18,19,20).
What are the key properties of 2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone?
2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone has a molecular weight of 299.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 143877241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).