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

C9H8N4 — CID 66584433

IUPAC2-(1,3,5-triazin-2-yl)-1H-azepine
SMILESC1=CC=C(c2ncncn2)NC=C1
InChIInChI=1S/C9H8N4/c1-2-4-8(11-5-3-1)9-12-6-10-7-13-9/h1-7,11H
InChIKeyBUJIXHISIFAJMC-UHFFFAOYSA-N
MW172.19 g/mol
LogP0.89
Rot. Bonds1

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

2-(1,3,5-triazin-2-yl)-1H-azepine (PubChem CID 66584433) has the molecular formula C9H8N4 and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-(1,3,5-triazin-2-yl)-1H-azepine.

Molecular Properties

Compound Name2-(1,3,5-triazin-2-yl)-1H-azepine
PubChem CID66584433
Molecular FormulaC9H8N4
Molecular Weight172.19 g/mol
Exact Mass172.07
IUPAC Name2-(1,3,5-triazin-2-yl)-1H-azepine
SMILESC1=CC=C(c2ncncn2)NC=C1
InChIInChI=1S/C9H8N4/c1-2-4-8(11-5-3-1)9-12-6-10-7-13-9/h1-7,11H
InChIKeyBUJIXHISIFAJMC-UHFFFAOYSA-N
XLogP0.89
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(1,3,5-triazin-2-yl)-3H-azepine
CID 57156374
1-(1,3,5-Triazin-2-yl)ethene-1,2-diamine
CID 67643771
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3,5-triazin-2-amine
CID 89159479
2-(1,3,5-Triazin-2-yl)-1,5-dihydroimidazo[1,2-a]pyridine
CID 118676768
4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,3,5-triazin-2-amine
CID 126681003
4-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3,5-triazin-2-amine
CID 126683336
4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine;molecular hydrogen;propane;prop-1-ene
CID 143387524
4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine
CID 143387525
2-(1H-azirin-2-yl)-1,3,5-triazine
CID 150494203
4-methyl-N-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,3,5-triazin-2-amine
CID 155264114
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3,5-triazin-2-amine
CID 163607517
CID 164595910
CID 164595910

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,5-triazin-2-yl)-1H-azepine?
The IUPAC name of 2-(1,3,5-triazin-2-yl)-1H-azepine (CID 66584433) is 2-(1,3,5-triazin-2-yl)-1H-azepine.
What is the SMILES notation for 2-(1,3,5-triazin-2-yl)-1H-azepine?
The canonical SMILES for 2-(1,3,5-triazin-2-yl)-1H-azepine is C1=CC=C(c2ncncn2)NC=C1.
What is the InChIKey of 2-(1,3,5-triazin-2-yl)-1H-azepine?
The InChIKey is BUJIXHISIFAJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4/c1-2-4-8(11-5-3-1)9-12-6-10-7-13-9/h1-7,11H.
What are the key properties of 2-(1,3,5-triazin-2-yl)-1H-azepine?
2-(1,3,5-triazin-2-yl)-1H-azepine has a molecular weight of 172.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-triazin-2-yl)-1H-azepine is sourced from PubChem (CID 66584433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).