N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide

C12H20N6O — CID 164633927

IUPACN-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@H]2CN3CCN2CC3)nnn1C
InChIInChI=1S/C12H20N6O/c1-9-11(14-15-16(9)2)12(19)13-7-10-8-17-3-5-18(10)6-4-17/h10H,3-8H2,1-2H3,(H,13,19)/t10-/m0/s1
InChIKeySHKHYYRRUFSAKD-JTQLQIEISA-N
MW264.33 g/mol
LogP-1.15
Rot. Bonds3

About N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide

N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide (PubChem CID 164633927) has the molecular formula C12H20N6O and a molecular weight of 264.33 g/mol. Its IUPAC name is N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide
PubChem CID164633927
Molecular FormulaC12H20N6O
Molecular Weight264.33 g/mol
Exact Mass264.17
IUPAC NameN-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@H]2CN3CCN2CC3)nnn1C
InChIInChI=1S/C12H20N6O/c1-9-11(14-15-16(9)2)12(19)13-7-10-8-17-3-5-18(10)6-4-17/h10H,3-8H2,1-2H3,(H,13,19)/t10-/m0/s1
InChIKeySHKHYYRRUFSAKD-JTQLQIEISA-N
XLogP-1.15
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide?
The IUPAC name of N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide (CID 164633927) is N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide.
What is the SMILES notation for N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide?
The canonical SMILES for N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide is Cc1c(C(=O)NC[C@H]2CN3CCN2CC3)nnn1C.
What is the InChIKey of N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide?
The InChIKey is SHKHYYRRUFSAKD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N6O/c1-9-11(14-15-16(9)2)12(19)13-7-10-8-17-3-5-18(10)6-4-17/h10H,3-8H2,1-2H3,(H,13,19)/t10-/m0/s1.
What are the key properties of N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide?
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide has a molecular weight of 264.33 g/mol, XLogP of -1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1,5-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 164633927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).