1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C15H19N5O — CID 128653926

IUPAC1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC12CN(C(=O)Cn3cnc(C#N)n3)CC1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C15H19N5O/c1-15-8-19(6-12(15)10-2-3-11(15)4-10)14(21)7-20-9-17-13(5-16)18-20/h9-12H,2-4,6-8H2,1H3/t10-,11+,12?,15?/m1/s1
InChIKeyAIGJIARMFHWEDR-JOGIVNIRSA-N
MW285.35 g/mol
LogP1.04
Rot. Bonds2

About 1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 128653926) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID128653926
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC12CN(C(=O)Cn3cnc(C#N)n3)CC1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C15H19N5O/c1-15-8-19(6-12(15)10-2-3-11(15)4-10)14(21)7-20-9-17-13(5-16)18-20/h9-12H,2-4,6-8H2,1H3/t10-,11+,12?,15?/m1/s1
InChIKeyAIGJIARMFHWEDR-JOGIVNIRSA-N
XLogP1.04
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 128653926) is 1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is CC12CN(C(=O)Cn3cnc(C#N)n3)CC1[C@@H]1CC[C@H]2C1.
What is the InChIKey of 1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is AIGJIARMFHWEDR-JOGIVNIRSA-N. The full InChI is InChI=1S/C15H19N5O/c1-15-8-19(6-12(15)10-2-3-11(15)4-10)14(21)7-20-9-17-13(5-16)18-20/h9-12H,2-4,6-8H2,1H3/t10-,11+,12?,15?/m1/s1.
What are the key properties of 1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 285.35 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 128653926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).