3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C14H17N3 — CID 157015653

IUPAC3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1nnc2n1CCC(c1ccccc1)CC2
InChIInChI=1S/C14H17N3/c1-11-15-16-14-8-7-13(9-10-17(11)14)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyKICKOADKJAWCCS-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.71
Rot. Bonds1

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

3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 157015653) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID157015653
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1nnc2n1CCC(c1ccccc1)CC2
InChIInChI=1S/C14H17N3/c1-11-15-16-14-8-7-13(9-10-17(11)14)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyKICKOADKJAWCCS-UHFFFAOYSA-N
XLogP2.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157015925
3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 162636365
3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157012171
N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride
CID 146064722
3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 12764913
tert-butyl-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-diphenylsilane
CID 140943337
1-bromo-4-phenylpiperidine
CID 89020756
1-fluoro-4-phenylpiperidine
CID 143940552
benzene;cyclopropylbenzene
CID 144638417
ethane;3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 143209062
3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-(2-phenylphenyl)benzamide
CID 92619804
2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
CID 91910721

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 157015653) is 3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1nnc2n1CCC(c1ccccc1)CC2.
What is the InChIKey of 3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is KICKOADKJAWCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-11-15-16-14-8-7-13(9-10-17(11)14)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3.
What are the key properties of 3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 227.31 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 157015653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).