[4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

C24H18ClN5O2 — CID 20921307

About [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

[4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (PubChem CID 20921307) has the molecular formula C24H18ClN5O2 and a molecular weight of 443.89 g/mol. Its IUPAC name is [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
• PubChem CID: 20921307
• Molecular Formula: C24H18ClN5O2
• Molecular Weight: 443.89 g/mol
• Exact Mass: 443.11
• IUPAC Name: [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
• SMILES: COc1cc(Cl)c(C)cc1Nc1nc2ccc(C(=O)c3ccccc3)cc2n2cnnc12
• InChI: InChI=1S/C24H18ClN5O2/c1-14-10-19(21(32-2)12-17(14)25)28-23-24-29-26-13-30(24)20-11-16(8-9-18(20)27-23)22(31)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,27,28)
• InChIKey: AAYTVOPJTXBJKT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?

The IUPAC name of [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (CID 20921307) is [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.

What is the SMILES notation for [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?

The canonical SMILES for [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is COc1cc(Cl)c(C)cc1Nc1nc2ccc(C(=O)c3ccccc3)cc2n2cnnc12.

What is the InChIKey of [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?

The InChIKey is AAYTVOPJTXBJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O2/c1-14-10-19(21(32-2)12-17(14)25)28-23-24-29-26-13-30(24)20-11-16(8-9-18(20)27-23)22(31)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,27,28).

What are the key properties of [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?

[4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone has a molecular weight of 443.89 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is sourced from PubChem (CID 20921307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).