acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one

C24H31N3O4 — CID 143273738

IUPACacetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one
SMILESCC(=O)O.Cc1ccc(Cn2nc(CCCc3ccc(OC(C)C)cc3)[nH]c2=O)cc1
InChIInChI=1S/C22H27N3O2.C2H4O2/c1-16(2)27-20-13-11-18(12-14-20)5-4-6-21-23-22(26)25(24-21)15-19-9-7-17(3)8-10-19;1-2(3)4/h7-14,16H,4-6,15H2,1-3H3,(H,23,24,26);1H3,(H,3,4)
InChIKeyOPYFYLGCHNXZKW-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.98
Rot. Bonds8

About acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one

acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one (PubChem CID 143273738) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Nameacetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one
PubChem CID143273738
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameacetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one
SMILESCC(=O)O.Cc1ccc(Cn2nc(CCCc3ccc(OC(C)C)cc3)[nH]c2=O)cc1
InChIInChI=1S/C22H27N3O2.C2H4O2/c1-16(2)27-20-13-11-18(12-14-20)5-4-6-21-23-22(26)25(24-21)15-19-9-7-17(3)8-10-19;1-2(3)4/h7-14,16H,4-6,15H2,1-3H3,(H,23,24,26);1H3,(H,3,4)
InChIKeyOPYFYLGCHNXZKW-UHFFFAOYSA-N
XLogP3.98
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

Ly-518674
CID 135449333
2-[4-[3-[1,4-Bis[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 137544859
2-[4-[3-[4-[(4-Methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 137544935
2-Methyl-2-(4-{3-[1-(4-methyl-benzyl)-5-oxo-4-propyl-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-propyl}-phenoxy)-propionic acid
CID 9933541
2-(4-{3-[1-(3,4-Dimethyl-benzyl)-4-methyl-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-propyl}-phenoxy)-2-methyl-propionic acid
CID 10113980
2-(4-{3-[1-(4-t-Butylbenzyl)-4-methyl-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-propyl}-phenoxy)-2-methyl-propionic Acid
CID 10162008
2-[4-[3-[4-Benzyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 137544893
2-(4-{3-[4-(2-Hydroxy-ethyl)-1-(4-methyl-benzyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-propyl}-phenoxy)-2-methyl-propionic acid
CID 11339975
2-(4-{3-[4-Carboxymethyl-1-(4-methyl-benzyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-propyl}-phenoxy)-2-methyl-propionic acid
CID 11454132
2-Methyl-2-(4-{2-[1-(4-methyl-benzyl)-5-oxo-4-propyl-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-ethyl}-phenoxy)-propionic acid
CID 11774965
ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
CID 135813021
Ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
CID 59015877

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one (CID 143273738) is acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one is CC(=O)O.Cc1ccc(Cn2nc(CCCc3ccc(OC(C)C)cc3)[nH]c2=O)cc1.
What is the InChIKey of acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one?
The InChIKey is OPYFYLGCHNXZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.C2H4O2/c1-16(2)27-20-13-11-18(12-14-20)5-4-6-21-23-22(26)25(24-21)15-19-9-7-17(3)8-10-19;1-2(3)4/h7-14,16H,4-6,15H2,1-3H3,(H,23,24,26);1H3,(H,3,4).
What are the key properties of acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one?
acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one has a molecular weight of 425.53 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 143273738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).