1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

C22H27N11O — CID 122181417

IUPAC1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)nn2C)CC1
InChIInChI=1S/C22H27N11O/c1-30(2)13-18(34)32-10-8-14(9-11-32)21-26-20(28-31(21)3)16-12-24-19(23)22(25-16)33-17-7-5-4-6-15(17)27-29-33/h4-7,12,14H,8-11,13H2,1-3H3,(H2,23,24)
InChIKeyDYSXVZYXONDGJF-UHFFFAOYSA-N
MW461.53 g/mol
LogP0.86
Rot. Bonds5

About 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 122181417) has the molecular formula C22H27N11O and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID122181417
Molecular FormulaC22H27N11O
Molecular Weight461.53 g/mol
Exact Mass461.24
IUPAC Name1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)nn2C)CC1
InChIInChI=1S/C22H27N11O/c1-30(2)13-18(34)32-10-8-14(9-11-32)21-26-20(28-31(21)3)16-12-24-19(23)22(25-16)33-17-7-5-4-6-15(17)27-29-33/h4-7,12,14H,8-11,13H2,1-3H3,(H2,23,24)
InChIKeyDYSXVZYXONDGJF-UHFFFAOYSA-N
XLogP0.86
TPSA136.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 122181417) is 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)nn2C)CC1.
What is the InChIKey of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is DYSXVZYXONDGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N11O/c1-30(2)13-18(34)32-10-8-14(9-11-32)21-26-20(28-31(21)3)16-12-24-19(23)22(25-16)33-17-7-5-4-6-15(17)27-29-33/h4-7,12,14H,8-11,13H2,1-3H3,(H2,23,24).
What are the key properties of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 461.53 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 122181417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).