5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one

C35H41N3O2 — CID 159256250

IUPAC5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(CCCc2cccc(-c3ccc(C4(C(C)=O)CC4)cc3)c2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C35H41N3O2/c1-6-37-32(36-38(33(37)40)24-27-13-17-30(18-14-27)34(3,4)5)12-8-10-26-9-7-11-29(23-26)28-15-19-31(20-16-28)35(21-22-35)25(2)39/h7,9,11,13-20,23H,6,8,10,12,21-22,24H2,1-5H3
InChIKeyJPNCITWVBWARAD-UHFFFAOYSA-N
MW535.73 g/mol
LogP6.87
Rot. Bonds10

About 5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one

5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 159256250) has the molecular formula C35H41N3O2 and a molecular weight of 535.73 g/mol. Its IUPAC name is 5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID159256250
Molecular FormulaC35H41N3O2
Molecular Weight535.73 g/mol
Exact Mass535.32
IUPAC Name5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(CCCc2cccc(-c3ccc(C4(C(C)=O)CC4)cc3)c2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C35H41N3O2/c1-6-37-32(36-38(33(37)40)24-27-13-17-30(18-14-27)34(3,4)5)12-8-10-26-9-7-11-29(23-26)28-15-19-31(20-16-28)35(21-22-35)25(2)39/h7,9,11,13-20,23H,6,8,10,12,21-22,24H2,1-5H3
InChIKeyJPNCITWVBWARAD-UHFFFAOYSA-N
XLogP6.87
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

US20240041837, Example 17
CID 76286299
4-Benzyl-1-methyl-3-{1-[2-(3-methylphenyl)acetyl]piperidin-3-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 124041261
2-[3-[4-[3-[1-[(4-Tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-4-fluorophenyl]acetic acid
CID 71736867
2-[3-[4-[3-[1-[(4-Tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-2,2-difluoroacetic acid
CID 89816076
2-[3-[4-[3-[1-[(4-Tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-fluorophenyl]acetic acid
CID 89827627
2-[5-[4-[3-[1-[(4-Tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-fluorophenyl]acetic acid
CID 89827629
2-[(4-Tert-butylphenyl)methyl]-5-[3-[4-(3,4-dimethylphenyl)phenyl]propyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 117959095
2-[(4-Tert-butylphenyl)methyl]-5-[3-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]propyl]-4-ethyl-1,2,4-triazol-3-one
CID 117959105
2-[(4-Tert-butylphenyl)methyl]-5-[3-[4-(3,4-dimethylphenyl)phenyl]-3,3-difluoropropyl]-4-ethyl-1,2,4-triazol-3-one
CID 117959107
N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide
CID 129090385
N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide
CID 129090388
4-Cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 146785347

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one (CID 159256250) is 5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one is CCn1c(CCCc2cccc(-c3ccc(C4(C(C)=O)CC4)cc3)c2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of 5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is JPNCITWVBWARAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O2/c1-6-37-32(36-38(33(37)40)24-27-13-17-30(18-14-27)34(3,4)5)12-8-10-26-9-7-11-29(23-26)28-15-19-31(20-16-28)35(21-22-35)25(2)39/h7,9,11,13-20,23H,6,8,10,12,21-22,24H2,1-5H3.
What are the key properties of 5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one?
5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 535.73 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 159256250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).