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

C18H18N4 — CID 157015925

IUPAC7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(C2CCc3nnc(-c4ccncc4)n3CC2)cc1
InChIInChI=1S/C18H18N4/c1-2-4-14(5-3-1)15-6-7-17-20-21-18(22(17)13-10-15)16-8-11-19-12-9-16/h1-5,8-9,11-12,15H,6-7,10,13H2
InChIKeyYHZQFSKUBSIBDN-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.46
Rot. Bonds2

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

7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 157015925) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is 7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID157015925
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(C2CCc3nnc(-c4ccncc4)n3CC2)cc1
InChIInChI=1S/C18H18N4/c1-2-4-14(5-3-1)15-6-7-17-20-21-18(22(17)13-10-15)16-8-11-19-12-9-16/h1-5,8-9,11-12,15H,6-7,10,13H2
InChIKeyYHZQFSKUBSIBDN-UHFFFAOYSA-N
XLogP3.46
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157015653
3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 162636365
3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 12764913
3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157012171
7-(4-phenylpiperidin-1-yl)-3-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
CID 57459545
4-[1-[(4-pyridin-4-ylpiperidin-1-yl)methyl]piperidin-4-yl]pyridine
CID 59705532
(3-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanamine
CID 83871112
3-methyl-4-(4-phenylpiperidin-1-yl)pyridine
CID 137318862
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844
4-(4-phenylpiperidin-1-yl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 133329913
1-bromo-4-phenylpiperidine
CID 89020756
1-fluoro-4-phenylpiperidine
CID 143940552

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 157015925) is 7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(C2CCc3nnc(-c4ccncc4)n3CC2)cc1.
What is the InChIKey of 7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is YHZQFSKUBSIBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4/c1-2-4-14(5-3-1)15-6-7-17-20-21-18(22(17)13-10-15)16-8-11-19-12-9-16/h1-5,8-9,11-12,15H,6-7,10,13H2.
What are the key properties of 7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 290.37 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 7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 157015925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).