3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

C16H26N4O — CID 74248332

IUPAC3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
SMILESCn1cnnc1CCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C16H26N4O/c1-15(2)7-12-8-16(3,9-15)10-20(12)14(21)6-5-13-18-17-11-19(13)4/h11-12H,5-10H2,1-4H3/t12-,16-/m1/s1
InChIKeyGSOGBCMYDYSSSD-MLGOLLRUSA-N
MW290.41 g/mol
LogP2.17
Rot. Bonds3

About 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one (PubChem CID 74248332) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
PubChem CID74248332
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
SMILESCn1cnnc1CCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C16H26N4O/c1-15(2)7-12-8-16(3,9-15)10-20(12)14(21)6-5-13-18-17-11-19(13)4/h11-12H,5-10H2,1-4H3/t12-,16-/m1/s1
InChIKeyGSOGBCMYDYSSSD-MLGOLLRUSA-N
XLogP2.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?
The IUPAC name of 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one (CID 74248332) is 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one.
What is the SMILES notation for 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?
The canonical SMILES for 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one is Cn1cnnc1CCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?
The InChIKey is GSOGBCMYDYSSSD-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H26N4O/c1-15(2)7-12-8-16(3,9-15)10-20(12)14(21)6-5-13-18-17-11-19(13)4/h11-12H,5-10H2,1-4H3/t12-,16-/m1/s1.
What are the key properties of 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?
3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one is sourced from PubChem (CID 74248332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).