1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone

C21H27N5O2 — CID 167961970

IUPAC1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone
SMILESCCOc1ccc(-c2cn(C3CN(C(=O)C45CCCN(CC4)C5)C3)nn2)cc1
InChIInChI=1S/C21H27N5O2/c1-2-28-18-6-4-16(5-7-18)19-14-26(23-22-19)17-12-25(13-17)20(27)21-8-3-10-24(15-21)11-9-21/h4-7,14,17H,2-3,8-13,15H2,1H3
InChIKeyNIWDLZZMKDOPCH-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.21
Rot. Bonds5

About 1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone

1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone (PubChem CID 167961970) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone
PubChem CID167961970
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone
SMILESCCOc1ccc(-c2cn(C3CN(C(=O)C45CCCN(CC4)C5)C3)nn2)cc1
InChIInChI=1S/C21H27N5O2/c1-2-28-18-6-4-16(5-7-18)19-14-26(23-22-19)17-12-25(13-17)20(27)21-8-3-10-24(15-21)11-9-21/h4-7,14,17H,2-3,8-13,15H2,1H3
InChIKeyNIWDLZZMKDOPCH-UHFFFAOYSA-N
XLogP2.21
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]-2-oxoethyl]pyridine-3-carboxamide
CID 75473473
2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone
CID 154877936
N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150142
1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone
CID 166339209
N-(2-ethoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150153
2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
CID 99757499
1-adamantyl-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121059845
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 121190589
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
N-ethyl-4-oxo-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]butanamide
CID 146131664
3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133
2-[(2R)-oxolan-2-yl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 97342630

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone?
The IUPAC name of 1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone (CID 167961970) is 1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for 1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for 1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone is CCOc1ccc(-c2cn(C3CN(C(=O)C45CCCN(CC4)C5)C3)nn2)cc1.
What is the InChIKey of 1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone?
The InChIKey is NIWDLZZMKDOPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-28-18-6-4-16(5-7-18)19-14-26(23-22-19)17-12-25(13-17)20(27)21-8-3-10-24(15-21)11-9-21/h4-7,14,17H,2-3,8-13,15H2,1H3.
What are the key properties of 1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone?
1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 167961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).