7-(1,3,5-triazin-2-yl)-3H-azepine

C9H8N4 — CID 57156374

IUPAC7-(1,3,5-triazin-2-yl)-3H-azepine
SMILESC1=CCC=NC(c2ncncn2)=C1
InChIInChI=1S/C9H8N4/c1-2-4-8(11-5-3-1)9-12-6-10-7-13-9/h1-2,4-7H,3H2
InChIKeyWMQAYPFBQODAQJ-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.24
Rot. Bonds1

About 7-(1,3,5-triazin-2-yl)-3H-azepine

7-(1,3,5-triazin-2-yl)-3H-azepine (PubChem CID 57156374) has the molecular formula C9H8N4 and a molecular weight of 172.19 g/mol. Its IUPAC name is 7-(1,3,5-triazin-2-yl)-3H-azepine.

Molecular Properties

Compound Name7-(1,3,5-triazin-2-yl)-3H-azepine
PubChem CID57156374
Molecular FormulaC9H8N4
Molecular Weight172.19 g/mol
Exact Mass172.07
IUPAC Name7-(1,3,5-triazin-2-yl)-3H-azepine
SMILESC1=CCC=NC(c2ncncn2)=C1
InChIInChI=1S/C9H8N4/c1-2-4-8(11-5-3-1)9-12-6-10-7-13-9/h1-2,4-7H,3H2
InChIKeyWMQAYPFBQODAQJ-UHFFFAOYSA-N
XLogP1.24
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3,5-triazin-2-yl)-3H-azepine?
The IUPAC name of 7-(1,3,5-triazin-2-yl)-3H-azepine (CID 57156374) is 7-(1,3,5-triazin-2-yl)-3H-azepine.
What is the SMILES notation for 7-(1,3,5-triazin-2-yl)-3H-azepine?
The canonical SMILES for 7-(1,3,5-triazin-2-yl)-3H-azepine is C1=CCC=NC(c2ncncn2)=C1.
What is the InChIKey of 7-(1,3,5-triazin-2-yl)-3H-azepine?
The InChIKey is WMQAYPFBQODAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4/c1-2-4-8(11-5-3-1)9-12-6-10-7-13-9/h1-2,4-7H,3H2.
What are the key properties of 7-(1,3,5-triazin-2-yl)-3H-azepine?
7-(1,3,5-triazin-2-yl)-3H-azepine has a molecular weight of 172.19 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3,5-triazin-2-yl)-3H-azepine is sourced from PubChem (CID 57156374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).