3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C17H18N4 — CID 71307848

IUPAC3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-n2ccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C17H18N4/c1-3-7-15(8-4-1)20-12-10-14(13-20)17-19-18-16-9-5-2-6-11-21(16)17/h1,3-4,7-8,10,12-13H,2,5-6,9,11H2
InChIKeyZCNVEWQOAFXHOR-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.46
Rot. Bonds2

About 3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 71307848) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID71307848
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-n2ccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C17H18N4/c1-3-7-15(8-4-1)20-12-10-14(13-20)17-19-18-16-9-5-2-6-11-21(16)17/h1,3-4,7-8,10,12-13H,2,5-6,9,11H2
InChIKeyZCNVEWQOAFXHOR-UHFFFAOYSA-N
XLogP3.46
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2331284
5-Ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
CID 44626290
N-[(E)-(1-phenyl-1H-pyrrol-2-yl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6891089
10-methyl-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 11514205
15-Iodo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11523399
15-Fluoro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11622991
5-Methyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21925586
1-((4-(1H-pyrrol-1-yl)phenyl)(1-benzyl-1H-tetrazol-5-yl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44159045
9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 44626289
3-fluoro-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 46882102
CID 71307851
CID 71307851
3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 741385

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 71307848) is 3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(-n2ccc(-c3nnc4n3CCCCC4)c2)cc1.
What is the InChIKey of 3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ZCNVEWQOAFXHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-3-7-15(8-4-1)20-12-10-14(13-20)17-19-18-16-9-5-2-6-11-21(16)17/h1,3-4,7-8,10,12-13H,2,5-6,9,11H2.
What are the key properties of 3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 278.36 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 71307848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).