1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone

C15H15N5O — CID 95215290

IUPAC1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2cnnc2[C@H](C)n2cccn2)c1
InChIInChI=1S/C15H15N5O/c1-11(20-8-4-7-17-20)15-18-16-10-19(15)14-6-3-5-13(9-14)12(2)21/h3-11H,1-2H3/t11-/m0/s1
InChIKeyMSWMMLVLTWWBPL-NSHDSACASA-N
MW281.32 g/mol
LogP2.28
Rot. Bonds4

About 1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone

1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone (PubChem CID 95215290) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone
PubChem CID95215290
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2cnnc2[C@H](C)n2cccn2)c1
InChIInChI=1S/C15H15N5O/c1-11(20-8-4-7-17-20)15-18-16-10-19(15)14-6-3-5-13(9-14)12(2)21/h3-11H,1-2H3/t11-/m0/s1
InChIKeyMSWMMLVLTWWBPL-NSHDSACASA-N
XLogP2.28
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2-(1H-Imidazol-1-yl)-5-methylimidazo(1,5-b)pyridazin-7-yl)-1-phenyl-1-heptanone
CID 189892
7-[5-Methyl-2-(1-pyrrolyl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455585
7-[2-(5-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455591
7-[2-(4-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455592
7-[2-(2-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455593
7-(5-Methyl-2-pyrazol-1-yl-imidazo[1,5-b]pyridazin-7-yl)-1-phenyl-heptan-1-one
CID 455586
1-Acetyl-3-[(1-methylpyrazolo[4,5-e]pyrimidin-4-yl)amino]benzene
CID 4893792
N-(3-acetylphenyl)-1-(3-methylphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 16025104
N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-(1H-pyrazol-1-yl)benzamide
CID 70720737
1-phenyl-3-(5-(pyrimidin-2-yl)-1H-tetrazol-1-yl)propan-1-one
CID 46890518
1-phenyl-3-(1-(pyridin-3-yl)-1H-tetrazol-5-yl)propan-1-one
CID 46890311
1-methyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyrazole-3-carboxamide
CID 139349856

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone (CID 95215290) is 1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone is CC(=O)c1cccc(-n2cnnc2[C@H](C)n2cccn2)c1.
What is the InChIKey of 1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
The InChIKey is MSWMMLVLTWWBPL-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N5O/c1-11(20-8-4-7-17-20)15-18-16-10-19(15)14-6-3-5-13(9-14)12(2)21/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of 1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone has a molecular weight of 281.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 95215290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).