2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one

C22H27N5O2 — CID 154826645

IUPAC2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCCc1cc(-n2nc(C)n(Cc3cccc(OC)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C22H27N5O2/c1-4-17-11-19(8-9-21(17)18-12-23-24-13-18)27-22(28)26(15(2)25-27)14-16-6-5-7-20(10-16)29-3/h5-11,18,23-24H,4,12-14H2,1-3H3
InChIKeyDFYVMDCTDRJFGI-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.15
Rot. Bonds6

About 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one

2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 154826645) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID154826645
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCCc1cc(-n2nc(C)n(Cc3cccc(OC)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C22H27N5O2/c1-4-17-11-19(8-9-21(17)18-12-23-24-13-18)27-22(28)26(15(2)25-27)14-16-6-5-7-20(10-16)29-3/h5-11,18,23-24H,4,12-14H2,1-3H3
InChIKeyDFYVMDCTDRJFGI-UHFFFAOYSA-N
XLogP2.15
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2,5-difluorophenyl)methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-5-methyl-1,2,4-triazol-3-one
CID 154826631
4-benzyl-2-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-5-methyl-1,2,4-triazol-3-one
CID 138620956
2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005441
N-benzyl-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 83283616
2-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159182
1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79283009
2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one
CID 46855733
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid
CID 46003705
2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006003
N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005705
4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
CID 154826673

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one (CID 154826645) is 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one is CCc1cc(-n2nc(C)n(Cc3cccc(OC)c3)c2=O)ccc1C1CNNC1.
What is the InChIKey of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is DFYVMDCTDRJFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-4-17-11-19(8-9-21(17)18-12-23-24-13-18)27-22(28)26(15(2)25-27)14-16-6-5-7-20(10-16)29-3/h5-11,18,23-24H,4,12-14H2,1-3H3.
What are the key properties of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 393.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 154826645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).