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

C17H22N6O — CID 134787387

IUPAC[3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone
SMILESNC(c1ccccc1)c1nnc2n1CCN(C(=O)N1CCCC1)C2
InChIInChI=1S/C17H22N6O/c18-15(13-6-2-1-3-7-13)16-20-19-14-12-22(10-11-23(14)16)17(24)21-8-4-5-9-21/h1-3,6-7,15H,4-5,8-12,18H2
InChIKeyIRPNBKAIWHAPNG-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.36
Rot. Bonds2

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

[3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone (PubChem CID 134787387) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is [3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone
PubChem CID134787387
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name[3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone
SMILESNC(c1ccccc1)c1nnc2n1CCN(C(=O)N1CCCC1)C2
InChIInChI=1S/C17H22N6O/c18-15(13-6-2-1-3-7-13)16-20-19-14-12-22(10-11-23(14)16)17(24)21-8-4-5-9-21/h1-3,6-7,15H,4-5,8-12,18H2
InChIKeyIRPNBKAIWHAPNG-UHFFFAOYSA-N
XLogP1.36
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone (CID 134787387) is [3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone is NC(c1ccccc1)c1nnc2n1CCN(C(=O)N1CCCC1)C2.
What is the InChIKey of [3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is IRPNBKAIWHAPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c18-15(13-6-2-1-3-7-13)16-20-19-14-12-22(10-11-23(14)16)17(24)21-8-4-5-9-21/h1-3,6-7,15H,4-5,8-12,18H2.
What are the key properties of [3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone?
[3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 326.40 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 134787387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).