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

C9H13ClN4 — CID 53215434

IUPAC1-(4-chloro-1,3,5-triazin-2-yl)azepane
SMILESClc1ncnc(N2CCCCCC2)n1
InChIInChI=1S/C9H13ClN4/c10-8-11-7-12-9(13-8)14-5-3-1-2-4-6-14/h7H,1-6H2
InChIKeyOFQOXMUHGDCCFK-UHFFFAOYSA-N
MW212.68 g/mol
LogP1.91
Rot. Bonds1

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

1-(4-chloro-1,3,5-triazin-2-yl)azepane (PubChem CID 53215434) has the molecular formula C9H13ClN4 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-(4-chloro-1,3,5-triazin-2-yl)azepane.

Molecular Properties

Compound Name1-(4-chloro-1,3,5-triazin-2-yl)azepane
PubChem CID53215434
Molecular FormulaC9H13ClN4
Molecular Weight212.68 g/mol
Exact Mass212.08
IUPAC Name1-(4-chloro-1,3,5-triazin-2-yl)azepane
SMILESClc1ncnc(N2CCCCCC2)n1
InChIInChI=1S/C9H13ClN4/c10-8-11-7-12-9(13-8)14-5-3-1-2-4-6-14/h7H,1-6H2
InChIKeyOFQOXMUHGDCCFK-UHFFFAOYSA-N
XLogP1.91
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3,5-triazin-2-yl)azepane?
The IUPAC name of 1-(4-chloro-1,3,5-triazin-2-yl)azepane (CID 53215434) is 1-(4-chloro-1,3,5-triazin-2-yl)azepane.
What is the SMILES notation for 1-(4-chloro-1,3,5-triazin-2-yl)azepane?
The canonical SMILES for 1-(4-chloro-1,3,5-triazin-2-yl)azepane is Clc1ncnc(N2CCCCCC2)n1.
What is the InChIKey of 1-(4-chloro-1,3,5-triazin-2-yl)azepane?
The InChIKey is OFQOXMUHGDCCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4/c10-8-11-7-12-9(13-8)14-5-3-1-2-4-6-14/h7H,1-6H2.
What are the key properties of 1-(4-chloro-1,3,5-triazin-2-yl)azepane?
1-(4-chloro-1,3,5-triazin-2-yl)azepane has a molecular weight of 212.68 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3,5-triazin-2-yl)azepane is sourced from PubChem (CID 53215434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).