2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride

C21H23ClN4O3 — CID 154884953

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
SMILESCl.O=c1n(Cc2ccc3c(c2)OCO3)nc(C2CCNCC2)n1-c1ccccc1
InChIInChI=1S/C21H22N4O3.ClH/c26-21-24(13-15-6-7-18-19(12-15)28-14-27-18)23-20(16-8-10-22-11-9-16)25(21)17-4-2-1-3-5-17;/h1-7,12,16,22H,8-11,13-14H2;1H
InChIKeySLTCCAFLPJMTTE-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.70
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride

2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride (PubChem CID 154884953) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
PubChem CID154884953
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
SMILESCl.O=c1n(Cc2ccc3c(c2)OCO3)nc(C2CCNCC2)n1-c1ccccc1
InChIInChI=1S/C21H22N4O3.ClH/c26-21-24(13-15-6-7-18-19(12-15)28-14-27-18)23-20(16-8-10-22-11-9-16)25(21)17-4-2-1-3-5-17;/h1-7,12,16,22H,8-11,13-14H2;1H
InChIKeySLTCCAFLPJMTTE-UHFFFAOYSA-N
XLogP2.70
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride with MolForge

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Related Compounds

2-(2-morpholin-4-yl-2-oxoethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 56723253
2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95558845
2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154885697
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
CID 154888449
1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
CID 71793456
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 56712803
2-(naphthalen-1-ylmethyl)-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56871829
2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154892402
4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one
CID 56701034
3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
CID 166452097
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole
CID 7420557
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride (CID 154884953) is 2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride is Cl.O=c1n(Cc2ccc3c(c2)OCO3)nc(C2CCNCC2)n1-c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is SLTCCAFLPJMTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.ClH/c26-21-24(13-15-6-7-18-19(12-15)28-14-27-18)23-20(16-8-10-22-11-9-16)25(21)17-4-2-1-3-5-17;/h1-7,12,16,22H,8-11,13-14H2;1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride?
2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 414.89 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 154884953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).