1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one

C19H26N4O2 — CID 90648778

IUPAC1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
SMILESCc1nc(C2CCCN(C(=O)CCCOCc3ccccc3)C2)n[nH]1
InChIInChI=1S/C19H26N4O2/c1-15-20-19(22-21-15)17-9-5-11-23(13-17)18(24)10-6-12-25-14-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-14H2,1H3,(H,20,21,22)
InChIKeyBALOJUKDJAUMSR-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.82
Rot. Bonds7

About 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one

1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one (PubChem CID 90648778) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
PubChem CID90648778
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
SMILESCc1nc(C2CCCN(C(=O)CCCOCc3ccccc3)C2)n[nH]1
InChIInChI=1S/C19H26N4O2/c1-15-20-19(22-21-15)17-9-5-11-23(13-17)18(24)10-6-12-25-14-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-14H2,1H3,(H,20,21,22)
InChIKeyBALOJUKDJAUMSR-UHFFFAOYSA-N
XLogP2.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136665025
1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 91841866
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 53192155
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 49374332
(3R)-N-[3-(furan-2-ylmethoxymethyl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97321201
1-[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 95778905
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 131895050
[2-(dimethylamino)phenyl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 86284052
4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 91772094
(1R,5S)-6-methyl-3-(4-phenylmethoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133136699
[1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 97228687

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one?
The IUPAC name of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one (CID 90648778) is 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one.
What is the SMILES notation for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one?
The canonical SMILES for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one is Cc1nc(C2CCCN(C(=O)CCCOCc3ccccc3)C2)n[nH]1.
What is the InChIKey of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one?
The InChIKey is BALOJUKDJAUMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-15-20-19(22-21-15)17-9-5-11-23(13-17)18(24)10-6-12-25-14-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-14H2,1H3,(H,20,21,22).
What are the key properties of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one?
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one has a molecular weight of 342.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 90648778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).