2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride

C19H30Cl2N4O — CID 154924794

IUPAC2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(CC2CCNCC2)nn(Cc2cc(C)cc(C)c2)c1=O.Cl.Cl
InChIInChI=1S/C19H28N4O.2ClH/c1-4-22-18(12-16-5-7-20-8-6-16)21-23(19(22)24)13-17-10-14(2)9-15(3)11-17;;/h9-11,16,20H,4-8,12-13H2,1-3H3;2*1H
InChIKeyGVOAARNXWKNQNW-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.12
Rot. Bonds5

About 2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride

2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride (PubChem CID 154924794) has the molecular formula C19H30Cl2N4O and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
PubChem CID154924794
Molecular FormulaC19H30Cl2N4O
Molecular Weight401.38 g/mol
Exact Mass400.18
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(CC2CCNCC2)nn(Cc2cc(C)cc(C)c2)c1=O.Cl.Cl
InChIInChI=1S/C19H28N4O.2ClH/c1-4-22-18(12-16-5-7-20-8-6-16)21-23(19(22)24)13-17-10-14(2)9-15(3)11-17;;/h9-11,16,20H,4-8,12-13H2,1-3H3;2*1H
InChIKeyGVOAARNXWKNQNW-UHFFFAOYSA-N
XLogP3.12
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 154892433
4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one
CID 50949274
4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
CID 154892633
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50967610
2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50956105
2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50961232
4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 95553065
4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 143015933
4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154889711
4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 71011648
N-[(3,5-dimethylphenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79715176
4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]piperidine
CID 82494193

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride (CID 154924794) is 2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride is CCn1c(CC2CCNCC2)nn(Cc2cc(C)cc(C)c2)c1=O.Cl.Cl.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride?
The InChIKey is GVOAARNXWKNQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.2ClH/c1-4-22-18(12-16-5-7-20-8-6-16)21-23(19(22)24)13-17-10-14(2)9-15(3)11-17;;/h9-11,16,20H,4-8,12-13H2,1-3H3;2*1H.
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride?
2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride has a molecular weight of 401.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride is sourced from PubChem (CID 154924794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).