5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C25H28ClN5O4 — CID 153360138

About 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 153360138) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

• Compound Name: 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
• PubChem CID: 153360138
• Molecular Formula: C25H28ClN5O4
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.18
• IUPAC Name: 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
• SMILES: CN1C(=O)CCOc2ccc(/C=C(\Cl)C(C)(C)O)cc21.NC(=O)c1n[nH]c(Cc2ccccc2)n1
• InChI: InChI=1S/C15H18ClNO3.C10H10N4O/c1-15(2,19)13(16)9-10-4-5-12-11(8-10)17(3)14(18)6-7-20-12;11-9(15)10-12-8(13-14-10)6-7-4-2-1-3-5-7/h4-5,8-9,19H,6-7H2,1-3H3;1-5H,6H2,(H2,11,15)(H,12,13,14)/b13-9-
• InChIKey: AWTIUSLINQNASS-CHHCPSLASA-N
• XLogP: 3.28
• TPSA: 134.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The IUPAC name of 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 153360138) is 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

What is the SMILES notation for 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The canonical SMILES for 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccc(/C=C(\Cl)C(C)(C)O)cc21.NC(=O)c1n[nH]c(Cc2ccccc2)n1.

What is the InChIKey of 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The InChIKey is AWTIUSLINQNASS-CHHCPSLASA-N. The full InChI is InChI=1S/C15H18ClNO3.C10H10N4O/c1-15(2,19)13(16)9-10-4-5-12-11(8-10)17(3)14(18)6-7-20-12;11-9(15)10-12-8(13-14-10)6-7-4-2-1-3-5-7/h4-5,8-9,19H,6-7H2,1-3H3;1-5H,6H2,(H2,11,15)(H,12,13,14)/b13-9-;.

What are the key properties of 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 497.98 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 153360138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).