1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one

C15H17N5O2 — CID 118870555

IUPAC1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C15H17N5O2/c1-11-2-3-13(20-17-5-6-18-20)12(10-11)15(22)19-8-4-14(21)16-7-9-19/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,21)
InChIKeyLZFOSWKRZNHFGA-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.54
Rot. Bonds2

About 1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one

1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one (PubChem CID 118870555) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
PubChem CID118870555
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C15H17N5O2/c1-11-2-3-13(20-17-5-6-18-20)12(10-11)15(22)19-8-4-14(21)16-7-9-19/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,21)
InChIKeyLZFOSWKRZNHFGA-UHFFFAOYSA-N
XLogP0.54
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one (CID 118870555) is 1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one is Cc1ccc(-n2nccn2)c(C(=O)N2CCNC(=O)CC2)c1.
What is the InChIKey of 1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is LZFOSWKRZNHFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-11-2-3-13(20-17-5-6-18-20)12(10-11)15(22)19-8-4-14(21)16-7-9-19/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,21).
What are the key properties of 1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one?
1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 299.33 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 118870555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).