4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one

C26H30N4O2 — CID 59140090

IUPAC4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCCC(=O)C(c1ccccc1)N1CC=C(c2ccc(-n3cnn(C(C)C)c3=O)cc2)CC1
InChIInChI=1S/C26H30N4O2/c1-4-24(31)25(22-8-6-5-7-9-22)28-16-14-21(15-17-28)20-10-12-23(13-11-20)29-18-27-30(19(2)3)26(29)32/h5-14,18-19,25H,4,15-17H2,1-3H3
InChIKeyUWUZLJYEWSJWIC-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.42
Rot. Bonds7

About 4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one

4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 59140090) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID59140090
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCCC(=O)C(c1ccccc1)N1CC=C(c2ccc(-n3cnn(C(C)C)c3=O)cc2)CC1
InChIInChI=1S/C26H30N4O2/c1-4-24(31)25(22-8-6-5-7-9-22)28-16-14-21(15-17-28)20-10-12-23(13-11-20)29-18-27-30(19(2)3)26(29)32/h5-14,18-19,25H,4,15-17H2,1-3H3
InChIKeyUWUZLJYEWSJWIC-UHFFFAOYSA-N
XLogP4.42
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
CID 59140064
4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
CID 59515572
N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 70842313
2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 70842334
ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate
CID 71172774
ethyl (2S)-2-[4-[4-[1-[(1R)-1-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate
CID 71173015
N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 70842335
N-cyclopropyl-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenylacetamide
CID 18125145
1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one
CID 163432862
bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid
CID 174371552
4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid
CID 70076703
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one
CID 70098506

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (CID 59140090) is 4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is CCC(=O)C(c1ccccc1)N1CC=C(c2ccc(-n3cnn(C(C)C)c3=O)cc2)CC1.
What is the InChIKey of 4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is UWUZLJYEWSJWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-4-24(31)25(22-8-6-5-7-9-22)28-16-14-21(15-17-28)20-10-12-23(13-11-20)29-18-27-30(19(2)3)26(29)32/h5-14,18-19,25H,4,15-17H2,1-3H3.
What are the key properties of 4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 430.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 59140090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).