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

C14H15ClN4O2 — CID 53193605

IUPAC2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCn3cnnc3C2)cc1Cl
InChIInChI=1S/C14H15ClN4O2/c1-21-12-3-2-10(6-11(12)15)7-14(20)18-4-5-19-9-16-17-13(19)8-18/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyLFUYEHBVIQKFAZ-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.52
Rot. Bonds3

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

2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (PubChem CID 53193605) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
PubChem CID53193605
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCn3cnnc3C2)cc1Cl
InChIInChI=1S/C14H15ClN4O2/c1-21-12-3-2-10(6-11(12)15)7-14(20)18-4-5-19-9-16-17-13(19)8-18/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyLFUYEHBVIQKFAZ-UHFFFAOYSA-N
XLogP1.52
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (CID 53193605) is 2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is COc1ccc(CC(=O)N2CCn3cnnc3C2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The InChIKey is LFUYEHBVIQKFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-21-12-3-2-10(6-11(12)15)7-14(20)18-4-5-19-9-16-17-13(19)8-18/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone has a molecular weight of 306.75 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is sourced from PubChem (CID 53193605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).