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

C27H22N4O3 — CID 123131726

IUPAC4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1
InChIInChI=1S/C27H22N4O3/c1-18-7-10-21(11-8-18)27(33)28-15-22-17-31(30-29-22)16-19-9-12-25-23(13-19)24(32)14-26(34-25)20-5-3-2-4-6-20/h2-14,17H,15-16H2,1H3,(H,28,33)
InChIKeyJMAUMTKNOZZUEB-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.34
Rot. Bonds6

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

4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide (PubChem CID 123131726) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide
PubChem CID123131726
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1
InChIInChI=1S/C27H22N4O3/c1-18-7-10-21(11-8-18)27(33)28-15-22-17-31(30-29-22)16-19-9-12-25-23(13-19)24(32)14-26(34-25)20-5-3-2-4-6-20/h2-14,17H,15-16H2,1H3,(H,28,33)
InChIKeyJMAUMTKNOZZUEB-UHFFFAOYSA-N
XLogP4.34
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.34
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
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
2-[[1-[(9,10-Dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde
CID 137639192
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
N-ethyl-4-[(2-methoxyphenyl)methoxy]-3-(1-methyltriazol-4-yl)benzamide
CID 164616391
N-ethyl-4-[(3-methoxyphenyl)methoxy]-3-(1-methyltriazol-4-yl)benzamide
CID 164619562
2-(Aminomethyl)-6-(1-methyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484731
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide (CID 123131726) is 4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide is Cc1ccc(C(=O)NCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1.
What is the InChIKey of 4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
The InChIKey is JMAUMTKNOZZUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-18-7-10-21(11-8-18)27(33)28-15-22-17-31(30-29-22)16-19-9-12-25-23(13-19)24(32)14-26(34-25)20-5-3-2-4-6-20/h2-14,17H,15-16H2,1H3,(H,28,33).
What are the key properties of 4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide has a molecular weight of 450.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 123131726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).