5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one

C19H26N4O — CID 95736663

IUPAC5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one
SMILESCc1ccc(CCCCC(=O)N2CCC[C@H](n3cncn3)C2)cc1
InChIInChI=1S/C19H26N4O/c1-16-8-10-17(11-9-16)5-2-3-7-19(24)22-12-4-6-18(13-22)23-15-20-14-21-23/h8-11,14-15,18H,2-7,12-13H2,1H3/t18-/m0/s1
InChIKeyICLOHCZCQFJQQL-SFHVURJKSA-N
MW326.44 g/mol
LogP3.16
Rot. Bonds6

About 5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one

5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one (PubChem CID 95736663) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one
PubChem CID95736663
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one
SMILESCc1ccc(CCCCC(=O)N2CCC[C@H](n3cncn3)C2)cc1
InChIInChI=1S/C19H26N4O/c1-16-8-10-17(11-9-16)5-2-3-7-19(24)22-12-4-6-18(13-22)23-15-20-14-21-23/h8-11,14-15,18H,2-7,12-13H2,1H3/t18-/m0/s1
InChIKeyICLOHCZCQFJQQL-SFHVURJKSA-N
XLogP3.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736648
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120668316
1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 111561727
3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95283546
3-(7-methyl-1H-indol-3-yl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95776604
(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124696647
3-(2-methylpropylsulfonyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736560
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95303199
2-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736420
3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one
CID 51108705
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95770230

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one?
The IUPAC name of 5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one (CID 95736663) is 5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one is Cc1ccc(CCCCC(=O)N2CCC[C@H](n3cncn3)C2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one?
The InChIKey is ICLOHCZCQFJQQL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N4O/c1-16-8-10-17(11-9-16)5-2-3-7-19(24)22-12-4-6-18(13-22)23-15-20-14-21-23/h8-11,14-15,18H,2-7,12-13H2,1H3/t18-/m0/s1.
What are the key properties of 5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one?
5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one has a molecular weight of 326.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 95736663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).