6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione

C11H18N4O2 — CID 4963954

IUPAC6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCn1nc(N2CCCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C11H18N4O2/c1-13-10(16)9(12-14(2)11(13)17)15-7-5-3-4-6-8-15/h3-8H2,1-2H3
InChIKeyNJGIPBMYSKWJTB-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.14
Rot. Bonds1

About 6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione

6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione (PubChem CID 4963954) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione
PubChem CID4963954
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCn1nc(N2CCCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C11H18N4O2/c1-13-10(16)9(12-14(2)11(13)17)15-7-5-3-4-6-8-15/h3-8H2,1-2H3
InChIKeyNJGIPBMYSKWJTB-UHFFFAOYSA-N
XLogP-0.14
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione (CID 4963954) is 6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione is Cn1nc(N2CCCCCC2)c(=O)n(C)c1=O.
What is the InChIKey of 6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The InChIKey is NJGIPBMYSKWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-13-10(16)9(12-14(2)11(13)17)15-7-5-3-4-6-8-15/h3-8H2,1-2H3.
What are the key properties of 6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione?
6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione has a molecular weight of 238.29 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 4963954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).