3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide

C27H21ClN4O3 — CID 123131737

IUPAC3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide
SMILESO=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIInChI=1S/C27H21ClN4O3/c28-20-9-7-19(8-10-20)26-15-24(33)23-14-18(6-12-25(23)35-26)16-32-17-22(30-31-32)11-13-27(34)29-21-4-2-1-3-5-21/h1-10,12,14-15,17H,11,13,16H2,(H,29,34)
InChIKeyTURWCVPYMUJFKE-UHFFFAOYSA-N
MW484.94 g/mol
LogP5.32
Rot. Bonds7

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

3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide (PubChem CID 123131737) has the molecular formula C27H21ClN4O3 and a molecular weight of 484.94 g/mol. Its IUPAC name is 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide
PubChem CID123131737
Molecular FormulaC27H21ClN4O3
Molecular Weight484.94 g/mol
Exact Mass484.13
IUPAC Name3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide
SMILESO=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIInChI=1S/C27H21ClN4O3/c28-20-9-7-19(8-10-20)26-15-24(33)23-14-18(6-12-25(23)35-26)16-32-17-22(30-31-32)11-13-27(34)29-21-4-2-1-3-5-21/h1-10,12,14-15,17H,11,13,16H2,(H,29,34)
InChIKeyTURWCVPYMUJFKE-UHFFFAOYSA-N
XLogP5.32
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-6-((4-(((4-fluorophenyl)amino)methyl)-1H-1,2,3-triazol-1-yl)methyl)-4H-chromen-4-one (Az2k19)
CID 123131754
2-(Aminomethyl)-6-(1-phenyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484749
2-(Aminomethyl)-6-(1-benzyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484796
N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k1)
CID 123131725
4-methyl-N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k2)
CID 123131726
4-chloro-N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k3)
CID 123131727
3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-phenylpropanamide (Az1k4)
CID 123131728
3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-(p-tolyl)propanamide (Az1k5)
CID 123131729
N-(4-fluorophenyl)-3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)propanamide (Az1k6)
CID 123131730
5-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-phenylpentanamide (Az1k8)
CID 123131731
5-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-(p-tolyl)pentanamide (Az1k9)
CID 123131732
N-(4-fluorophenyl)-5-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)pentanamide (Az1k10)
CID 123131733

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide?
The IUPAC name of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide (CID 123131737) is 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide is O=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccccc1.
What is the InChIKey of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide?
The InChIKey is TURWCVPYMUJFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3/c28-20-9-7-19(8-10-20)26-15-24(33)23-14-18(6-12-25(23)35-26)16-32-17-22(30-31-32)11-13-27(34)29-21-4-2-1-3-5-21/h1-10,12,14-15,17H,11,13,16H2,(H,29,34).
What are the key properties of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide?
3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide has a molecular weight of 484.94 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 123131737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).