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

C25H20N4O2 — CID 123131748

IUPAC6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(Cn3nncc3CNc3ccccc3)cc12
InChIInChI=1S/C25H20N4O2/c30-23-14-25(19-7-3-1-4-8-19)31-24-12-11-18(13-22(23)24)17-29-21(16-27-28-29)15-26-20-9-5-2-6-10-20/h1-14,16,26H,15,17H2
InChIKeyNWLDPBVXSUDMDZ-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.71
Rot. Bonds6

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

6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one (PubChem CID 123131748) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one
PubChem CID123131748
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(Cn3nncc3CNc3ccccc3)cc12
InChIInChI=1S/C25H20N4O2/c30-23-14-25(19-7-3-1-4-8-19)31-24-12-11-18(13-22(23)24)17-29-21(16-27-28-29)15-26-20-9-5-2-6-10-20/h1-14,16,26H,15,17H2
InChIKeyNWLDPBVXSUDMDZ-UHFFFAOYSA-N
XLogP4.71
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one?
The IUPAC name of 6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one (CID 123131748) is 6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one.
What is the SMILES notation for 6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one?
The canonical SMILES for 6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2ccc(Cn3nncc3CNc3ccccc3)cc12.
What is the InChIKey of 6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one?
The InChIKey is NWLDPBVXSUDMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c30-23-14-25(19-7-3-1-4-8-19)31-24-12-11-18(13-22(23)24)17-29-21(16-27-28-29)15-26-20-9-5-2-6-10-20/h1-14,16,26H,15,17H2.
What are the key properties of 6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one?
6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one has a molecular weight of 408.46 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(anilinomethyl)triazol-1-yl]methyl]-2-phenylchromen-4-one is sourced from PubChem (CID 123131748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).