4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

C20H28N4O — CID 99768083

IUPAC4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCCCn1cnnc1[C@@H]1CCCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C20H28N4O/c1-2-14-23-16-21-22-20(23)18-12-6-7-15-24(18)19(25)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,16,18H,2,6-8,11-15H2,1H3/t18-/m0/s1
InChIKeyLNPZCOQZLUICSC-SFHVURJKSA-N
MW340.47 g/mol
LogP3.76
Rot. Bonds7

About 4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 99768083) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
PubChem CID99768083
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCCCn1cnnc1[C@@H]1CCCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C20H28N4O/c1-2-14-23-16-21-22-20(23)18-12-6-7-15-24(18)19(25)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,16,18H,2,6-8,11-15H2,1H3/t18-/m0/s1
InChIKeyLNPZCOQZLUICSC-SFHVURJKSA-N
XLogP3.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 99768088
1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
CID 87052229
5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 97252776
N-[(4-methoxyphenyl)methyl]-2-(4-propyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 87052145
1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one
CID 56728305
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 42197638
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 86951408
1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 164615681
3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 95981099
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
CID 87052186
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (CID 99768083) is 4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is CCCn1cnnc1[C@@H]1CCCCN1C(=O)CCCc1ccccc1.
What is the InChIKey of 4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is LNPZCOQZLUICSC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O/c1-2-14-23-16-21-22-20(23)18-12-6-7-15-24(18)19(25)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,16,18H,2,6-8,11-15H2,1H3/t18-/m0/s1.
What are the key properties of 4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 99768083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).