7-(2H-triazol-4-yl)-3H-azepine

C8H8N4 — CID 91200060

IUPAC7-(2H-triazol-4-yl)-3H-azepine
SMILESC1=CCC=NC(c2cn[nH]n2)=C1
InChIInChI=1S/C8H8N4/c1-2-4-7(9-5-3-1)8-6-10-12-11-8/h1-2,4-6H,3H2,(H,10,11,12)
InChIKeyJQPNEOXWADQOIA-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.18
Rot. Bonds1

About 7-(2H-triazol-4-yl)-3H-azepine

7-(2H-triazol-4-yl)-3H-azepine (PubChem CID 91200060) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 7-(2H-triazol-4-yl)-3H-azepine.

Molecular Properties

Compound Name7-(2H-triazol-4-yl)-3H-azepine
PubChem CID91200060
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name7-(2H-triazol-4-yl)-3H-azepine
SMILESC1=CCC=NC(c2cn[nH]n2)=C1
InChIInChI=1S/C8H8N4/c1-2-4-7(9-5-3-1)8-6-10-12-11-8/h1-2,4-6H,3H2,(H,10,11,12)
InChIKeyJQPNEOXWADQOIA-UHFFFAOYSA-N
XLogP1.18
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Triazolyl-propene
CID 53864080
4-pent-1-enyl-2H-triazole
CID 72336706
Dimeth-ylvinyltriazole
CID 129773803
Bistriazolyl ethylene
CID 129824799
4-[(E)-prop-1-enyl]-2H-triazole
CID 57261126
4-[(E)-pent-1-enyl]-2H-triazole
CID 59603340
(E)-3-(2H-triazol-4-yl)prop-2-enenitrile
CID 68940407
4-[(E)-oct-1-enyl]-2H-triazole
CID 69116223
4-oct-1-enyl-2H-triazole
CID 69116226
4-[(E)-dec-1-enyl]-2H-triazole
CID 69116416
4-dec-1-enyl-2H-triazole
CID 69116420
4-[(E)-non-1-enyl]-2H-triazole
CID 69116488

Frequently Asked Questions

What is the IUPAC name of 7-(2H-triazol-4-yl)-3H-azepine?
The IUPAC name of 7-(2H-triazol-4-yl)-3H-azepine (CID 91200060) is 7-(2H-triazol-4-yl)-3H-azepine.
What is the SMILES notation for 7-(2H-triazol-4-yl)-3H-azepine?
The canonical SMILES for 7-(2H-triazol-4-yl)-3H-azepine is C1=CCC=NC(c2cn[nH]n2)=C1.
What is the InChIKey of 7-(2H-triazol-4-yl)-3H-azepine?
The InChIKey is JQPNEOXWADQOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c1-2-4-7(9-5-3-1)8-6-10-12-11-8/h1-2,4-6H,3H2,(H,10,11,12).
What are the key properties of 7-(2H-triazol-4-yl)-3H-azepine?
7-(2H-triazol-4-yl)-3H-azepine has a molecular weight of 160.18 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2H-triazol-4-yl)-3H-azepine is sourced from PubChem (CID 91200060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).