1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea

C19H26ClN5O3 — CID 60554213

About 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (PubChem CID 60554213) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
• PubChem CID: 60554213
• Molecular Formula: C19H26ClN5O3
• Molecular Weight: 407.90 g/mol
• Exact Mass: 407.17
• IUPAC Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
• SMILES: COCCOc1ccc(NC(=O)NCCc2nnc3n2CCCCC3)cc1Cl
• InChI: InChI=1S/C19H26ClN5O3/c1-27-11-12-28-16-7-6-14(13-15(16)20)22-19(26)21-9-8-18-24-23-17-5-3-2-4-10-25(17)18/h6-7,13H,2-5,8-12H2,1H3,(H2,21,22,26)
• InChIKey: DXCFKGJPXMXLIH-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.90
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?

The IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (CID 60554213) is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.

What is the SMILES notation for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?

The canonical SMILES for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is COCCOc1ccc(NC(=O)NCCc2nnc3n2CCCCC3)cc1Cl.

What is the InChIKey of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?

The InChIKey is DXCFKGJPXMXLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O3/c1-27-11-12-28-16-7-6-14(13-15(16)20)22-19(26)21-9-8-18-24-23-17-5-3-2-4-10-25(17)18/h6-7,13H,2-5,8-12H2,1H3,(H2,21,22,26).

What are the key properties of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea has a molecular weight of 407.90 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is sourced from PubChem (CID 60554213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).