2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

C21H26ClN5O5 — CID 22267540

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (PubChem CID 22267540) has the molecular formula C21H26ClN5O5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
• PubChem CID: 22267540
• Molecular Formula: C21H26ClN5O5
• Molecular Weight: 463.92 g/mol
• Exact Mass: 463.16
• IUPAC Name: 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
• SMILES: O=CNCCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
• InChI: InChI=1S/C21H26ClN5O5/c22-17-8-7-15(27-21(32)26(10-9-23-13-28)18(29)12-24-27)11-16(17)20(31)25-19(30)14-5-3-1-2-4-6-14/h7-8,11-14,19,30H,1-6,9-10H2,(H,23,28)(H,25,31)
• InChIKey: CXAOSTRYUYPLHD-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 135.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.92
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (CID 22267540) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is O=CNCCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O.

What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?

The InChIKey is CXAOSTRYUYPLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O5/c22-17-8-7-15(27-21(32)26(10-9-23-13-28)18(29)12-24-27)11-16(17)20(31)25-19(30)14-5-3-1-2-4-6-14/h7-8,11-14,19,30H,1-6,9-10H2,(H,23,28)(H,25,31).

What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide has a molecular weight of 463.92 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 22267540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).