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

C28H24N4O3 — CID 123131729

IUPACN-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide
SMILESCc1ccc(NC(=O)CCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1
InChIInChI=1S/C28H24N4O3/c1-19-7-10-22(11-8-19)29-28(34)14-12-23-18-32(31-30-23)17-20-9-13-26-24(15-20)25(33)16-27(35-26)21-5-3-2-4-6-21/h2-11,13,15-16,18H,12,14,17H2,1H3,(H,29,34)
InChIKeyBLJGUCNAQPUJDO-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.98
Rot. Bonds7

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

N-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide (PubChem CID 123131729) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide
PubChem CID123131729
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC NameN-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide
SMILESCc1ccc(NC(=O)CCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1
InChIInChI=1S/C28H24N4O3/c1-19-7-10-22(11-8-19)29-28(34)14-12-23-18-32(31-30-23)17-20-9-13-26-24(15-20)25(33)16-27(35-26)21-5-3-2-4-6-21/h2-11,13,15-16,18H,12,14,17H2,1H3,(H,29,34)
InChIKeyBLJGUCNAQPUJDO-UHFFFAOYSA-N
XLogP4.98
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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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
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2-(4-chlorophenyl)-6-((4-(((4-fluorophenyl)amino)methyl)-1H-1,2,3-triazol-1-yl)methyl)-4H-chromen-4-one (Az2k19)
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5-[4-Methoxy-2-[[1-[(3-methylphenyl)methyl]triazol-4-yl]methoxy]benzoyl]-1-(2-methylphenyl)pyridin-2-one
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2-{[4-([4-Oxo-2-phenyl-4h-chromen-6-ylamino]-methyl)-1h-1,2,3-triazol-1yl]methyl}benzonitrile
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N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
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4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide
CID 155526092
Methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate
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N-(2-ethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide?
The IUPAC name of N-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide (CID 123131729) is N-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide.
What is the SMILES notation for N-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide?
The canonical SMILES for N-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide is Cc1ccc(NC(=O)CCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide?
The InChIKey is BLJGUCNAQPUJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-19-7-10-22(11-8-19)29-28(34)14-12-23-18-32(31-30-23)17-20-9-13-26-24(15-20)25(33)16-27(35-26)21-5-3-2-4-6-21/h2-11,13,15-16,18H,12,14,17H2,1H3,(H,29,34).
What are the key properties of N-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide?
N-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide has a molecular weight of 464.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide is sourced from PubChem (CID 123131729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).