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

C17H21N5O2 — CID 53193515

IUPAC[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone
SMILESCOc1ccc(-c2nnc3n2CCN(C(=O)C2CCCN2)C3)cc1
InChIInChI=1S/C17H21N5O2/c1-24-13-6-4-12(5-7-13)16-20-19-15-11-21(9-10-22(15)16)17(23)14-3-2-8-18-14/h4-7,14,18H,2-3,8-11H2,1H3
InChIKeyTWFHEJDFZXMAGL-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.05
Rot. Bonds3

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

[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone (PubChem CID 53193515) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone
PubChem CID53193515
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone
SMILESCOc1ccc(-c2nnc3n2CCN(C(=O)C2CCCN2)C3)cc1
InChIInChI=1S/C17H21N5O2/c1-24-13-6-4-12(5-7-13)16-20-19-15-11-21(9-10-22(15)16)17(23)14-3-2-8-18-14/h4-7,14,18H,2-3,8-11H2,1H3
InChIKeyTWFHEJDFZXMAGL-UHFFFAOYSA-N
XLogP1.05
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone (CID 53193515) is [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone is COc1ccc(-c2nnc3n2CCN(C(=O)C2CCCN2)C3)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is TWFHEJDFZXMAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-24-13-6-4-12(5-7-13)16-20-19-15-11-21(9-10-22(15)16)17(23)14-3-2-8-18-14/h4-7,14,18H,2-3,8-11H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone?
[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 327.39 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 53193515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).