6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione

C17H20N4O3 — CID 53088770

IUPAC6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(C(=O)N2CCCCCC2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C17H20N4O3/c1-19-15(22)14(16(23)20-11-7-2-3-8-12-20)18-21(17(19)24)13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3
InChIKeyYCMMJMJQSTUWIK-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.95
Rot. Bonds2

About 6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione

6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione (PubChem CID 53088770) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione
PubChem CID53088770
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(C(=O)N2CCCCCC2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C17H20N4O3/c1-19-15(22)14(16(23)20-11-7-2-3-8-12-20)18-21(17(19)24)13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3
InChIKeyYCMMJMJQSTUWIK-UHFFFAOYSA-N
XLogP0.95
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione (CID 53088770) is 6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione is Cn1c(=O)c(C(=O)N2CCCCCC2)nn(-c2ccccc2)c1=O.
What is the InChIKey of 6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione?
The InChIKey is YCMMJMJQSTUWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-19-15(22)14(16(23)20-11-7-2-3-8-12-20)18-21(17(19)24)13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3.
What are the key properties of 6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione?
6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione has a molecular weight of 328.37 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 53088770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).