[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

C21H24N4O2 — CID 157016211

IUPAC[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESCC(C)C(O)c1nnc2ccc(C(=O)N3CCCc4ccccc4C3)cn12
InChIInChI=1S/C21H24N4O2/c1-14(2)19(26)20-23-22-18-10-9-17(13-25(18)20)21(27)24-11-5-8-15-6-3-4-7-16(15)12-24/h3-4,6-7,9-10,13-14,19,26H,5,8,11-12H2,1-2H3
InChIKeyNODPPVXKHZQAJQ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.01
Rot. Bonds3

About [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (PubChem CID 157016211) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.

Molecular Properties

Compound Name[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
PubChem CID157016211
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESCC(C)C(O)c1nnc2ccc(C(=O)N3CCCc4ccccc4C3)cn12
InChIInChI=1S/C21H24N4O2/c1-14(2)19(26)20-23-22-18-10-9-17(13-25(18)20)21(27)24-11-5-8-15-6-3-4-7-16(15)12-24/h3-4,6-7,9-10,13-14,19,26H,5,8,11-12H2,1-2H3
InChIKeyNODPPVXKHZQAJQ-UHFFFAOYSA-N
XLogP3.01
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The IUPAC name of [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (CID 157016211) is [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.
What is the SMILES notation for [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The canonical SMILES for [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is CC(C)C(O)c1nnc2ccc(C(=O)N3CCCc4ccccc4C3)cn12.
What is the InChIKey of [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The InChIKey is NODPPVXKHZQAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14(2)19(26)20-23-22-18-10-9-17(13-25(18)20)21(27)24-11-5-8-15-6-3-4-7-16(15)12-24/h3-4,6-7,9-10,13-14,19,26H,5,8,11-12H2,1-2H3.
What are the key properties of [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone has a molecular weight of 364.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is sourced from PubChem (CID 157016211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).