1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane

C11H17ClN4O — CID 62857383

IUPAC1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane
SMILESCCOc1nc(Cl)nc(N2CCCCCC2)n1
InChIInChI=1S/C11H17ClN4O/c1-2-17-11-14-9(12)13-10(15-11)16-7-5-3-4-6-8-16/h2-8H2,1H3
InChIKeyOQMLRWYIPCJLFR-UHFFFAOYSA-N
MW256.74 g/mol
LogP2.30
Rot. Bonds3

About 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane

1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane (PubChem CID 62857383) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane.

Molecular Properties

Compound Name1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane
PubChem CID62857383
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane
SMILESCCOc1nc(Cl)nc(N2CCCCCC2)n1
InChIInChI=1S/C11H17ClN4O/c1-2-17-11-14-9(12)13-10(15-11)16-7-5-3-4-6-8-16/h2-8H2,1H3
InChIKeyOQMLRWYIPCJLFR-UHFFFAOYSA-N
XLogP2.30
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane?
The IUPAC name of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane (CID 62857383) is 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane.
What is the SMILES notation for 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane?
The canonical SMILES for 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane is CCOc1nc(Cl)nc(N2CCCCCC2)n1.
What is the InChIKey of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane?
The InChIKey is OQMLRWYIPCJLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-2-17-11-14-9(12)13-10(15-11)16-7-5-3-4-6-8-16/h2-8H2,1H3.
What are the key properties of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane?
1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane has a molecular weight of 256.74 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)azepane is sourced from PubChem (CID 62857383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).