6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one

C25H18Cl2N4O2 — CID 123131755

IUPAC6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(CNc4ccc(Cl)cc4)nn3)cc12
InChIInChI=1S/C25H18Cl2N4O2/c26-18-4-2-17(3-5-18)25-12-23(32)22-11-16(1-10-24(22)33-25)14-31-15-21(29-30-31)13-28-20-8-6-19(27)7-9-20/h1-12,15,28H,13-14H2
InChIKeyBAXXDXPJOFKZKO-UHFFFAOYSA-N
MW477.35 g/mol
LogP6.02
Rot. Bonds6

About 6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one

6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one (PubChem CID 123131755) has the molecular formula C25H18Cl2N4O2 and a molecular weight of 477.35 g/mol. Its IUPAC name is 6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one.

Molecular Properties

Compound Name6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one
PubChem CID123131755
Molecular FormulaC25H18Cl2N4O2
Molecular Weight477.35 g/mol
Exact Mass476.08
IUPAC Name6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(CNc4ccc(Cl)cc4)nn3)cc12
InChIInChI=1S/C25H18Cl2N4O2/c26-18-4-2-17(3-5-18)25-12-23(32)22-11-16(1-10-24(22)33-25)14-31-15-21(29-30-31)13-28-20-8-6-19(27)7-9-20/h1-12,15,28H,13-14H2
InChIKeyBAXXDXPJOFKZKO-UHFFFAOYSA-N
XLogP6.02
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one?
The IUPAC name of 6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one (CID 123131755) is 6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one.
What is the SMILES notation for 6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one?
The canonical SMILES for 6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one is O=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(CNc4ccc(Cl)cc4)nn3)cc12.
What is the InChIKey of 6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one?
The InChIKey is BAXXDXPJOFKZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O2/c26-18-4-2-17(3-5-18)25-12-23(32)22-11-16(1-10-24(22)33-25)14-31-15-21(29-30-31)13-28-20-8-6-19(27)7-9-20/h1-12,15,28H,13-14H2.
What are the key properties of 6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one?
6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one has a molecular weight of 477.35 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one is sourced from PubChem (CID 123131755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).