4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine

C31H28N4O3 — CID 5129523

IUPAC4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine
SMILESc1ccc(C2=NN(c3ccccc3)C(c3ccc4c(c3)OCO4)N2c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C31H28N4O3/c1-3-7-23(8-4-1)30-32-35(27-9-5-2-6-10-27)31(24-11-16-28-29(21-24)38-22-37-28)34(30)26-14-12-25(13-15-26)33-17-19-36-20-18-33/h1-16,21,31H,17-20,22H2
InChIKeyXHJPJCMKAATKSW-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.64
Rot. Bonds5

About 4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine

4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine (PubChem CID 5129523) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine
PubChem CID5129523
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC Name4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine
SMILESc1ccc(C2=NN(c3ccccc3)C(c3ccc4c(c3)OCO4)N2c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C31H28N4O3/c1-3-7-23(8-4-1)30-32-35(27-9-5-2-6-10-27)31(24-11-16-28-29(21-24)38-22-37-28)34(30)26-14-12-25(13-15-26)33-17-19-36-20-18-33/h1-16,21,31H,17-20,22H2
InChIKeyXHJPJCMKAATKSW-UHFFFAOYSA-N
XLogP5.64
TPSA49.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine (CID 5129523) is 4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine is c1ccc(C2=NN(c3ccccc3)C(c3ccc4c(c3)OCO4)N2c2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine?
The InChIKey is XHJPJCMKAATKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-3-7-23(8-4-1)30-32-35(27-9-5-2-6-10-27)31(24-11-16-28-29(21-24)38-22-37-28)34(30)26-14-12-25(13-15-26)33-17-19-36-20-18-33/h1-16,21,31H,17-20,22H2.
What are the key properties of 4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine?
4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine has a molecular weight of 504.59 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3H-1,2,4-triazol-4-yl]phenyl]morpholine is sourced from PubChem (CID 5129523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).