1-(2H-triazol-4-yl)azepine

C8H8N4 — CID 175169389

IUPAC1-(2H-triazol-4-yl)azepine
SMILESC1=CC=CN(c2cn[nH]n2)C=C1
InChIInChI=1S/C8H8N4/c1-2-4-6-12(5-3-1)8-7-9-11-10-8/h1-7H,(H,9,10,11)
InChIKeyHECUOPFJFFGMHR-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.21
Rot. Bonds1

About 1-(2H-triazol-4-yl)azepine

1-(2H-triazol-4-yl)azepine (PubChem CID 175169389) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 1-(2H-triazol-4-yl)azepine.

Molecular Properties

Compound Name1-(2H-triazol-4-yl)azepine
PubChem CID175169389
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name1-(2H-triazol-4-yl)azepine
SMILESC1=CC=CN(c2cn[nH]n2)C=C1
InChIInChI=1S/C8H8N4/c1-2-4-6-12(5-3-1)8-7-9-11-10-8/h1-7H,(H,9,10,11)
InChIKeyHECUOPFJFFGMHR-UHFFFAOYSA-N
XLogP1.21
TPSA44.81 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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2H-triazol-4-yl)-2H-pyrazine
CID 91117361
1-(2H-triazol-4-yl)pyrrolidine-2,5-dione
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1-(2H-triazol-4-yl)piperazine;hydrochloride
CID 174759148
4-(3,4-dihydropyrazol-2-yl)-2H-triazole
CID 174361598
4-(2H-triazol-4-yl)piperazine-1-carboxamide
CID 174978419
ethane;ethene;4-methyl-2H-triazole
CID 143611255
1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol
CID 174652661
4-amino-2H-triazine-5-thione
CID 68762394
dimethyl-bis(2H-triazol-4-yl)silane
CID 22468100
4-tert-butyl-2H-triazole
CID 20507674
CID 87509551
CID 87509551
gold(3+);tris(2H-triazole-4-carboxylate)
CID 175349287

Frequently Asked Questions

What is the IUPAC name of 1-(2H-triazol-4-yl)azepine?
The IUPAC name of 1-(2H-triazol-4-yl)azepine (CID 175169389) is 1-(2H-triazol-4-yl)azepine.
What is the SMILES notation for 1-(2H-triazol-4-yl)azepine?
The canonical SMILES for 1-(2H-triazol-4-yl)azepine is C1=CC=CN(c2cn[nH]n2)C=C1.
What is the InChIKey of 1-(2H-triazol-4-yl)azepine?
The InChIKey is HECUOPFJFFGMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c1-2-4-6-12(5-3-1)8-7-9-11-10-8/h1-7H,(H,9,10,11).
What are the key properties of 1-(2H-triazol-4-yl)azepine?
1-(2H-triazol-4-yl)azepine has a molecular weight of 160.18 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-triazol-4-yl)azepine is sourced from PubChem (CID 175169389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).