N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide

C26H21Cl2N7O — CID 46064612

About N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide (PubChem CID 46064612) has the molecular formula C26H21Cl2N7O and a molecular weight of 518.41 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide
• PubChem CID: 46064612
• Molecular Formula: C26H21Cl2N7O
• Molecular Weight: 518.41 g/mol
• Exact Mass: 517.12
• IUPAC Name: N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide
• SMILES: O=C(Nc1cccc(Cl)c1)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4Cl)n23)CC1
• InChI: InChI=1S/C26H21Cl2N7O/c27-17-6-5-7-18(16-17)29-26(36)34-14-12-33(13-15-34)25-30-22-11-4-2-9-20(22)24-32-31-23(35(24)25)19-8-1-3-10-21(19)28/h1-11,16H,12-15H2,(H,29,36)
• InChIKey: YAODYTDINHZYBO-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.41
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide (CID 46064612) is N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4Cl)n23)CC1.

What is the InChIKey of N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide?

The InChIKey is YAODYTDINHZYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N7O/c27-17-6-5-7-18(16-17)29-26(36)34-14-12-33(13-15-34)25-30-22-11-4-2-9-20(22)24-32-31-23(35(24)25)19-8-1-3-10-21(19)28/h1-11,16H,12-15H2,(H,29,36).

What are the key properties of N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide?

N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide has a molecular weight of 518.41 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 46064612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).