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

C26H19ClN4O3 — CID 123131727

IUPAC4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClN4O3/c27-20-9-7-19(8-10-20)26(33)28-14-21-16-31(30-29-21)15-17-6-11-24-22(12-17)23(32)13-25(34-24)18-4-2-1-3-5-18/h1-13,16H,14-15H2,(H,28,33)
InChIKeyVJGNXBGJGDHMHG-UHFFFAOYSA-N
MW470.92 g/mol
LogP4.68
Rot. Bonds6

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

4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide (PubChem CID 123131727) has the molecular formula C26H19ClN4O3 and a molecular weight of 470.92 g/mol. Its IUPAC name is 4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide
PubChem CID123131727
Molecular FormulaC26H19ClN4O3
Molecular Weight470.92 g/mol
Exact Mass470.11
IUPAC Name4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClN4O3/c27-20-9-7-19(8-10-20)26(33)28-14-21-16-31(30-29-21)15-17-6-11-24-22(12-17)23(32)13-25(34-24)18-4-2-1-3-5-18/h1-13,16H,14-15H2,(H,28,33)
InChIKeyVJGNXBGJGDHMHG-UHFFFAOYSA-N
XLogP4.68
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide (CID 123131727) is 4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide is O=C(NCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
The InChIKey is VJGNXBGJGDHMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O3/c27-20-9-7-19(8-10-20)26(33)28-14-21-16-31(30-29-21)15-17-6-11-24-22(12-17)23(32)13-25(34-24)18-4-2-1-3-5-18/h1-13,16H,14-15H2,(H,28,33).
What are the key properties of 4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide?
4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide has a molecular weight of 470.92 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 123131727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).