1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea

C26H24ClN7O — CID 139807292

About 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea

1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea (PubChem CID 139807292) has the molecular formula C26H24ClN7O and a molecular weight of 485.98 g/mol. Its IUPAC name is 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea
• PubChem CID: 139807292
• Molecular Formula: C26H24ClN7O
• Molecular Weight: 485.98 g/mol
• Exact Mass: 485.17
• IUPAC Name: 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(C2=NN(Cc3ccc(Cl)cc3)c3nnc(C)n3-c3ccccc32)cc1
• InChI: InChI=1S/C26H24ClN7O/c1-3-28-25(35)29-21-14-10-19(11-15-21)24-22-6-4-5-7-23(22)34-17(2)30-31-26(34)33(32-24)16-18-8-12-20(27)13-9-18/h4-15H,3,16H2,1-2H3,(H2,28,29,35)
• InChIKey: OGYBLWXJXIMEIB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 87.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.98
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea (CID 139807292) is 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(C2=NN(Cc3ccc(Cl)cc3)c3nnc(C)n3-c3ccccc32)cc1.

What is the InChIKey of 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea?

The InChIKey is OGYBLWXJXIMEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O/c1-3-28-25(35)29-21-14-10-19(11-15-21)24-22-6-4-5-7-23(22)34-17(2)30-31-26(34)33(32-24)16-18-8-12-20(27)13-9-18/h4-15H,3,16H2,1-2H3,(H2,28,29,35).

What are the key properties of 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea?

1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea has a molecular weight of 485.98 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 139807292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).