1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one

C31H35N5O3 — CID 27235696

IUPAC1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one
SMILESCCOc1ccc([C@@H]2N(c3ccccc3)N=C(C(C)=O)N2c2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1
InChIInChI=1S/C31H35N5O3/c1-4-29(38)34-21-19-33(20-22-34)25-13-15-26(16-14-25)35-30(23(3)37)32-36(27-9-7-6-8-10-27)31(35)24-11-17-28(18-12-24)39-5-2/h6-18,31H,4-5,19-22H2,1-3H3/t31-/m0/s1
InChIKeyAXYULQUCVGURIW-HKBQPEDESA-N
MW525.65 g/mol
LogP5.07
Rot. Bonds8

About 1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one

1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 27235696) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one
PubChem CID27235696
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one
SMILESCCOc1ccc([C@@H]2N(c3ccccc3)N=C(C(C)=O)N2c2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1
InChIInChI=1S/C31H35N5O3/c1-4-29(38)34-21-19-33(20-22-34)25-13-15-26(16-14-25)35-30(23(3)37)32-36(27-9-7-6-8-10-27)31(35)24-11-17-28(18-12-24)39-5-2/h6-18,31H,4-5,19-22H2,1-3H3/t31-/m0/s1
InChIKeyAXYULQUCVGURIW-HKBQPEDESA-N
XLogP5.07
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3252406
1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 4214533
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 7255986
2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 94287158
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 27276854
1-(3-phenylimidazolidin-1-yl)propan-1-one
CID 102279123
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3357401
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one (CID 27235696) is 1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one is CCOc1ccc([C@@H]2N(c3ccccc3)N=C(C(C)=O)N2c2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is AXYULQUCVGURIW-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35N5O3/c1-4-29(38)34-21-19-33(20-22-34)25-13-15-26(16-14-25)35-30(23(3)37)32-36(27-9-7-6-8-10-27)31(35)24-11-17-28(18-12-24)39-5-2/h6-18,31H,4-5,19-22H2,1-3H3/t31-/m0/s1.
What are the key properties of 1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 525.65 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 27235696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).