N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide

C30H24N4O4 — CID 1029219

About N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide

N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide (PubChem CID 1029219) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide
• PubChem CID: 1029219
• Molecular Formula: C30H24N4O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.18
• IUPAC Name: N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide
• SMILES: COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)n1
• InChI: InChI=1S/C30H24N4O4/c1-36-30-32-28(22-12-17-25-26(18-22)38-19-37-25)34(33-30)24-15-13-23(14-16-24)31-29(35)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,27H,19H2,1H3,(H,31,35)
• InChIKey: BCBLOHKMUBYAIQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide?

The IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide (CID 1029219) is N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide.

What is the SMILES notation for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide?

The canonical SMILES for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide is COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)n1.

What is the InChIKey of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide?

The InChIKey is BCBLOHKMUBYAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c1-36-30-32-28(22-12-17-25-26(18-22)38-19-37-25)34(33-30)24-15-13-23(14-16-24)31-29(35)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,27H,19H2,1H3,(H,31,35).

What are the key properties of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide?

N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide has a molecular weight of 504.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide is sourced from PubChem (CID 1029219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).