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

C17H19N5 — CID 157012171

IUPAC3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(C2CCc3nnc(Cn4ccnc4)n3CC2)cc1
InChIInChI=1S/C17H19N5/c1-2-4-14(5-3-1)15-6-7-16-19-20-17(22(16)10-8-15)12-21-11-9-18-13-21/h1-5,9,11,13,15H,6-8,10,12H2
InChIKeyQACPNOKYITYPCF-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.64
Rot. Bonds3

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

3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 157012171) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID157012171
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(C2CCc3nnc(Cn4ccnc4)n3CC2)cc1
InChIInChI=1S/C17H19N5/c1-2-4-14(5-3-1)15-6-7-16-19-20-17(22(16)10-8-15)12-21-11-9-18-13-21/h1-5,9,11,13,15H,6-8,10,12H2
InChIKeyQACPNOKYITYPCF-UHFFFAOYSA-N
XLogP2.64
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 162636365
7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157015925
3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157015653
1-benzyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72868368
4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine
CID 72855544
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 72885815
(4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide
CID 95186692
3-[[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72873695
1-[(2-chlorophenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72917971
(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97206856
1-benzylimidazole;chloro hypochlorite;selane
CID 175250503
5-(imidazol-1-ylmethyl)-1-phenyltetrazole
CID 36795770

Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 157012171) is 3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(C2CCc3nnc(Cn4ccnc4)n3CC2)cc1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is QACPNOKYITYPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-2-4-14(5-3-1)15-6-7-16-19-20-17(22(16)10-8-15)12-21-11-9-18-13-21/h1-5,9,11,13,15H,6-8,10,12H2.
What are the key properties of 3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 293.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 157012171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).