1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C20H22ClN5O2 — CID 53203723

About 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 53203723) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
• PubChem CID: 53203723
• Molecular Formula: C20H22ClN5O2
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.15
• IUPAC Name: 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CCN(c3nnc4c(Cl)cccn34)CC2)cc1
• InChI: InChI=1S/C20H22ClN5O2/c1-28-16-7-4-15(5-8-16)6-9-18(27)24-11-13-25(14-12-24)20-23-22-19-17(21)3-2-10-26(19)20/h2-5,7-8,10H,6,9,11-14H2,1H3
• InChIKey: WGDUEJJZJFBEOW-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 62.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?

The IUPAC name of 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 53203723) is 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

What is the SMILES notation for 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?

The canonical SMILES for 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(c3nnc4c(Cl)cccn34)CC2)cc1.

What is the InChIKey of 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?

The InChIKey is WGDUEJJZJFBEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-28-16-7-4-15(5-8-16)6-9-18(27)24-11-13-25(14-12-24)20-23-22-19-17(21)3-2-10-26(19)20/h2-5,7-8,10H,6,9,11-14H2,1H3.

What are the key properties of 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?

1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 399.88 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 53203723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).