3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide

C27H22N4O3 — CID 123131728

IUPAC3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide
SMILESO=C(CCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIInChI=1S/C27H22N4O3/c32-24-16-26(20-7-3-1-4-8-20)34-25-13-11-19(15-23(24)25)17-31-18-22(29-30-31)12-14-27(33)28-21-9-5-2-6-10-21/h1-11,13,15-16,18H,12,14,17H2,(H,28,33)
InChIKeyYCDLMPXRZPYIPZ-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.67
Rot. Bonds7

About 3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide

3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide (PubChem CID 123131728) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide
PubChem CID123131728
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide
SMILESO=C(CCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIInChI=1S/C27H22N4O3/c32-24-16-26(20-7-3-1-4-8-20)34-25-13-11-19(15-23(24)25)17-31-18-22(29-30-31)12-14-27(33)28-21-9-5-2-6-10-21/h1-11,13,15-16,18H,12,14,17H2,(H,28,33)
InChIKeyYCDLMPXRZPYIPZ-UHFFFAOYSA-N
XLogP4.67
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-3-(1-methyltriazol-4-yl)-4-[(1S)-1-phenylethoxy]benzamide
CID 155818569
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]benzamide
CID 44218488
5-(1-Methyl-1H-pyrazol-5-yl)-2-[(phenyl methyl)oxy]-N-3-pyridinylbenzamide
CID 67107000
2-[4-[4-[1-[2-[Benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
CID 71724582
2-(4-chlorophenyl)-6-((4-(((4-fluorophenyl)amino)methyl)-1H-1,2,3-triazol-1-yl)methyl)-4H-chromen-4-one (Az2k19)
CID 123131754
5-[4-Methoxy-2-[[1-[(3-methylphenyl)methyl]triazol-4-yl]methoxy]benzoyl]-1-(2-methylphenyl)pyridin-2-one
CID 72375411
2-{[4-([4-Oxo-2-phenyl-4h-chromen-6-ylamino]-methyl)-1h-1,2,3-triazol-1yl]methyl}benzonitrile
CID 133064672
N-(2,4-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155558513
N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide
CID 162656941
Methyl 3-[[2-[4-[2-[2-[4-(anilinomethyl)triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
CID 164612577
4-(benzyloxy)-N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
CID 164614619
N-ethyl-4-[(4-methoxyphenyl)methoxy]-3-(1-methyltriazol-4-yl)benzamide
CID 164614687

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide?
The IUPAC name of 3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide (CID 123131728) is 3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide is O=C(CCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccccc1.
What is the InChIKey of 3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide?
The InChIKey is YCDLMPXRZPYIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c32-24-16-26(20-7-3-1-4-8-20)34-25-13-11-19(15-23(24)25)17-31-18-22(29-30-31)12-14-27(33)28-21-9-5-2-6-10-21/h1-11,13,15-16,18H,12,14,17H2,(H,28,33).
What are the key properties of 3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide?
3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide has a molecular weight of 450.50 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 123131728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).