6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one

C26H22N4O2 — CID 123131749

IUPAC6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one
SMILESCc1ccc(NCc2cnnn2Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)cc1
InChIInChI=1S/C26H22N4O2/c1-18-7-10-21(11-8-18)27-15-22-16-28-29-30(22)17-19-9-12-25-23(13-19)24(31)14-26(32-25)20-5-3-2-4-6-20/h2-14,16,27H,15,17H2,1H3
InChIKeyVXXBUAYGEVWFIF-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.02
Rot. Bonds6

About 6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one

6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one (PubChem CID 123131749) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one
PubChem CID123131749
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one
SMILESCc1ccc(NCc2cnnn2Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)cc1
InChIInChI=1S/C26H22N4O2/c1-18-7-10-21(11-8-18)27-15-22-16-28-29-30(22)17-19-9-12-25-23(13-19)24(31)14-26(32-25)20-5-3-2-4-6-20/h2-14,16,27H,15,17H2,1H3
InChIKeyVXXBUAYGEVWFIF-UHFFFAOYSA-N
XLogP5.02
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one?
The IUPAC name of 6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one (CID 123131749) is 6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one.
What is the SMILES notation for 6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one?
The canonical SMILES for 6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one is Cc1ccc(NCc2cnnn2Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)cc1.
What is the InChIKey of 6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one?
The InChIKey is VXXBUAYGEVWFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-18-7-10-21(11-8-18)27-15-22-16-28-29-30(22)17-19-9-12-25-23(13-19)24(31)14-26(32-25)20-5-3-2-4-6-20/h2-14,16,27H,15,17H2,1H3.
What are the key properties of 6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one?
6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one has a molecular weight of 422.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(4-methylanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one is sourced from PubChem (CID 123131749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).