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

C26H20N4O3 — CID 123131725

IUPACN-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)c1ccccc1
InChIInChI=1S/C26H20N4O3/c31-23-14-25(19-7-3-1-4-8-19)33-24-12-11-18(13-22(23)24)16-30-17-21(28-29-30)15-27-26(32)20-9-5-2-6-10-20/h1-14,17H,15-16H2,(H,27,32)
InChIKeyVGXBDMKMLQSIEZ-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.03
Rot. Bonds6

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

N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide (PubChem CID 123131725) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide
PubChem CID123131725
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC NameN-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)c1ccccc1
InChIInChI=1S/C26H20N4O3/c31-23-14-25(19-7-3-1-4-8-19)33-24-12-11-18(13-22(23)24)16-30-17-21(28-29-30)15-27-26(32)20-9-5-2-6-10-20/h1-14,17H,15-16H2,(H,27,32)
InChIKeyVGXBDMKMLQSIEZ-UHFFFAOYSA-N
XLogP4.03
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide (CID 123131725) is N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide is O=C(NCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)c1ccccc1.
What is the InChIKey of N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
The InChIKey is VGXBDMKMLQSIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c31-23-14-25(19-7-3-1-4-8-19)33-24-12-11-18(13-22(23)24)16-30-17-21(28-29-30)15-27-26(32)20-9-5-2-6-10-20/h1-14,17H,15-16H2,(H,27,32).
What are the key properties of N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide has a molecular weight of 436.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 123131725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).