4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride

C20H26ClN5O — CID 154888489

IUPAC4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride
SMILESCl.O=c1n(CCn2cccc2)nc(C2CCNCC2)n1Cc1ccccc1
InChIInChI=1S/C20H25N5O.ClH/c26-20-24(16-17-6-2-1-3-7-17)19(18-8-10-21-11-9-18)22-25(20)15-14-23-12-4-5-13-23;/h1-7,12-13,18,21H,8-11,14-16H2;1H
InChIKeySDNZRXNWWSQYNT-UHFFFAOYSA-N
MW387.92 g/mol
LogP2.48
Rot. Bonds6

About 4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride

4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride (PubChem CID 154888489) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride
PubChem CID154888489
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride
SMILESCl.O=c1n(CCn2cccc2)nc(C2CCNCC2)n1Cc1ccccc1
InChIInChI=1S/C20H25N5O.ClH/c26-20-24(16-17-6-2-1-3-7-17)19(18-8-10-21-11-9-18)22-25(20)15-14-23-12-4-5-13-23;/h1-7,12-13,18,21H,8-11,14-16H2;1H
InChIKeySDNZRXNWWSQYNT-UHFFFAOYSA-N
XLogP2.48
TPSA56.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride with MolForge

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Related Compounds

4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
CID 154888603
4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 95211659
4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 95203199
methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate
CID 95230691
4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154889711
4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione
CID 24950368
4-(1-benzyltetrazol-5-yl)piperidine
CID 84703981
2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
CID 154887418
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56715027
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
CID 121118245
2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
CID 154884953

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride (CID 154888489) is 4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride is Cl.O=c1n(CCn2cccc2)nc(C2CCNCC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is SDNZRXNWWSQYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O.ClH/c26-20-24(16-17-6-2-1-3-7-17)19(18-8-10-21-11-9-18)22-25(20)15-14-23-12-4-5-13-23;/h1-7,12-13,18,21H,8-11,14-16H2;1H.
What are the key properties of 4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride?
4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 387.92 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 154888489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).