N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide

C15H17N5O — CID 167758104

IUPACN-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide
SMILESNC12CC(NC(=O)c3cccc(Cn4ccnn4)c3)(C1)C2
InChIInChI=1S/C15H17N5O/c16-14-8-15(9-14,10-14)18-13(21)12-3-1-2-11(6-12)7-20-5-4-17-19-20/h1-6H,7-10,16H2,(H,18,21)
InChIKeyHRKOTJXXKRRCPA-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.69
Rot. Bonds4

About N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide

N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide (PubChem CID 167758104) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide
PubChem CID167758104
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC NameN-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide
SMILESNC12CC(NC(=O)c3cccc(Cn4ccnn4)c3)(C1)C2
InChIInChI=1S/C15H17N5O/c16-14-8-15(9-14,10-14)18-13(21)12-3-1-2-11(6-12)7-20-5-4-17-19-20/h1-6H,7-10,16H2,(H,18,21)
InChIKeyHRKOTJXXKRRCPA-UHFFFAOYSA-N
XLogP0.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 155956664
N-(1,2,3,4-tetrahydronaphthalen-2-yl)-3-(triazol-1-ylmethyl)benzamide
CID 166243873
1-[(3-chlorophenyl)methyl]triazole
CID 12811466
1-[(3-fluorophenyl)methyl]triazole
CID 12811470
1-benzyltriazole
CID 141250243
4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid
CID 72920386
(3-pyridin-3-ylpyrrolidin-1-yl)-[3-(triazol-1-ylmethyl)phenyl]methanone
CID 166244720
3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 103263491
3-(pyrrol-1-ylmethyl)benzohydrazide
CID 100793873
(1S,6R,7R)-3-[3-(triazol-1-ylmethyl)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 166254023
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide?
The IUPAC name of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide (CID 167758104) is N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide is NC12CC(NC(=O)c3cccc(Cn4ccnn4)c3)(C1)C2.
What is the InChIKey of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide?
The InChIKey is HRKOTJXXKRRCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c16-14-8-15(9-14,10-14)18-13(21)12-3-1-2-11(6-12)7-20-5-4-17-19-20/h1-6H,7-10,16H2,(H,18,21).
What are the key properties of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide?
N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide has a molecular weight of 283.33 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 167758104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).