3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C16H20ClN7O — CID 72860805

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C16H20ClN7O/c17-15-20-13(21-22-15)4-5-14(25)24-9-11-2-3-12(24)10-23(8-11)16-18-6-1-7-19-16/h1,6-7,11-12H,2-5,8-10H2,(H,20,21,22)/t11-,12+/m0/s1
InChIKeyKMGQTXWWDNKQOQ-NWDGAFQWSA-N
MW361.84 g/mol
LogP1.31
Rot. Bonds4

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 72860805) has the molecular formula C16H20ClN7O and a molecular weight of 361.84 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID72860805
Molecular FormulaC16H20ClN7O
Molecular Weight361.84 g/mol
Exact Mass361.14
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C16H20ClN7O/c17-15-20-13(21-22-15)4-5-14(25)24-9-11-2-3-12(24)10-23(8-11)16-18-6-1-7-19-16/h1,6-7,11-12H,2-5,8-10H2,(H,20,21,22)/t11-,12+/m0/s1
InChIKeyKMGQTXWWDNKQOQ-NWDGAFQWSA-N
XLogP1.31
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one with MolForge

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Related Compounds

4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
CID 72893271
2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
CID 156604902
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72877031
6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 72878538
[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 72877934
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one
CID 56883021
2,3-dihydro-1H-inden-5-yl-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)methanone
CID 156605785
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 164690772
1-morpholin-4-yl-2-[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72908755
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72925384
3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72939006
1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72867908

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 72860805) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is O=C(CCc1nc(Cl)n[nH]1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is KMGQTXWWDNKQOQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H20ClN7O/c17-15-20-13(21-22-15)4-5-14(25)24-9-11-2-3-12(24)10-23(8-11)16-18-6-1-7-19-16/h1,6-7,11-12H,2-5,8-10H2,(H,20,21,22)/t11-,12+/m0/s1.
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 361.84 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 72860805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).