(2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C20H18ClFN4O2 — CID 175682946

About (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 175682946) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• PubChem CID: 175682946
• Molecular Formula: C20H18ClFN4O2
• Molecular Weight: 400.84 g/mol
• Exact Mass: 400.11
• IUPAC Name: (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• SMILES: COc1cccc(C(=O)N2CCn3c(-c4cccc(F)c4)nnc3[C@@H]2C)c1Cl
• InChI: InChI=1S/C20H18ClFN4O2/c1-12-18-23-24-19(13-5-3-6-14(22)11-13)26(18)10-9-25(12)20(27)15-7-4-8-16(28-2)17(15)21/h3-8,11-12H,9-10H2,1-2H3/t12-/m0/s1
• InChIKey: AVLQWGKNNBJBED-LBPRGKRZSA-N
• XLogP: 3.96
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.84
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The IUPAC name of (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 175682946) is (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

What is the SMILES notation for (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The canonical SMILES for (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is COc1cccc(C(=O)N2CCn3c(-c4cccc(F)c4)nnc3[C@@H]2C)c1Cl.

What is the InChIKey of (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The InChIKey is AVLQWGKNNBJBED-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-12-18-23-24-19(13-5-3-6-14(22)11-13)26(18)10-9-25(12)20(27)15-7-4-8-16(28-2)17(15)21/h3-8,11-12H,9-10H2,1-2H3/t12-/m0/s1.

What are the key properties of (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

(2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 400.84 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-3-methoxyphenyl)-[(8S)-3-(3-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 175682946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).