1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

C22H24N4O — CID 162645320

IUPAC1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESc1ccc(OC2CCC(c3nnc4n3-c3ccccc3CCC4)CC2)nc1
InChIInChI=1S/C22H24N4O/c1-2-8-19-16(6-1)7-5-9-20-24-25-22(26(19)20)17-11-13-18(14-12-17)27-21-10-3-4-15-23-21/h1-4,6,8,10,15,17-18H,5,7,9,11-14H2
InChIKeyWUXQOEQYTXKHJH-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.26
Rot. Bonds3

About 1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 162645320) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID162645320
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESc1ccc(OC2CCC(c3nnc4n3-c3ccccc3CCC4)CC2)nc1
InChIInChI=1S/C22H24N4O/c1-2-8-19-16(6-1)7-5-9-20-24-25-22(26(19)20)17-11-13-18(14-12-17)27-21-10-3-4-15-23-21/h1-4,6,8,10,15,17-18H,5,7,9,11-14H2
InChIKeyWUXQOEQYTXKHJH-UHFFFAOYSA-N
XLogP4.26
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 162645320) is 1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is c1ccc(OC2CCC(c3nnc4n3-c3ccccc3CCC4)CC2)nc1.
What is the InChIKey of 1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is WUXQOEQYTXKHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-2-8-19-16(6-1)7-5-9-20-24-25-22(26(19)20)17-11-13-18(14-12-17)27-21-10-3-4-15-23-21/h1-4,6,8,10,15,17-18H,5,7,9,11-14H2.
What are the key properties of 1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 360.46 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 162645320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).