2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C21H26N4O2 — CID 42950845

IUPAC2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(C2CCCCCN2CCn2nc3ccccn3c2=O)cc1
InChIInChI=1S/C21H26N4O2/c1-27-18-11-9-17(10-12-18)19-7-3-2-5-13-23(19)15-16-25-21(26)24-14-6-4-8-20(24)22-25/h4,6,8-12,14,19H,2-3,5,7,13,15-16H2,1H3
InChIKeyDUXFQPZTHNSLLM-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.12
Rot. Bonds5

About 2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 42950845) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID42950845
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(C2CCCCCN2CCn2nc3ccccn3c2=O)cc1
InChIInChI=1S/C21H26N4O2/c1-27-18-11-9-17(10-12-18)19-7-3-2-5-13-23(19)15-16-25-21(26)24-14-6-4-8-20(24)22-25/h4,6,8-12,14,19H,2-3,5,7,13,15-16H2,1H3
InChIKeyDUXFQPZTHNSLLM-UHFFFAOYSA-N
XLogP3.12
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 42950845) is 2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is COc1ccc(C2CCCCCN2CCn2nc3ccccn3c2=O)cc1.
What is the InChIKey of 2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is DUXFQPZTHNSLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-27-18-11-9-17(10-12-18)19-7-3-2-5-13-23(19)15-16-25-21(26)24-14-6-4-8-20(24)22-25/h4,6,8-12,14,19H,2-3,5,7,13,15-16H2,1H3.
What are the key properties of 2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 366.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 42950845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).