3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid

C16H16N4O3 — CID 155956664

IUPAC3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC12CC(C(=O)O)(C1)C2)c1cccc(Cn2ccnn2)c1
InChIInChI=1S/C16H16N4O3/c21-13(18-16-8-15(9-16,10-16)14(22)23)12-3-1-2-11(6-12)7-20-5-4-17-19-20/h1-6H,7-10H2,(H,18,21)(H,22,23)
InChIKeyRUSGSVILMJNRSD-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.06
Rot. Bonds5

About 3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 155956664) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID155956664
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC12CC(C(=O)O)(C1)C2)c1cccc(Cn2ccnn2)c1
InChIInChI=1S/C16H16N4O3/c21-13(18-16-8-15(9-16,10-16)14(22)23)12-3-1-2-11(6-12)7-20-5-4-17-19-20/h1-6H,7-10H2,(H,18,21)(H,22,23)
InChIKeyRUSGSVILMJNRSD-UHFFFAOYSA-N
XLogP1.06
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(triazol-1-ylmethyl)benzamide
CID 167758104
N-(1,2,3,4-tetrahydronaphthalen-2-yl)-3-(triazol-1-ylmethyl)benzamide
CID 166243873
4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid
CID 72920386
1-benzyltriazole
CID 141250243
1-[(3-fluorophenyl)methyl]triazole
CID 12811470
1-[(3-chlorophenyl)methyl]triazole
CID 12811466
3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 103263491
(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-pyridin-3-ylpyrrolidin-1-yl)-[3-(triazol-1-ylmethyl)phenyl]methanone
CID 166244720
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide
CID 159175822
4-(triazol-1-ylmethyl)pyridine
CID 91272686

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 155956664) is 3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(NC12CC(C(=O)O)(C1)C2)c1cccc(Cn2ccnn2)c1.
What is the InChIKey of 3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is RUSGSVILMJNRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c21-13(18-16-8-15(9-16,10-16)14(22)23)12-3-1-2-11(6-12)7-20-5-4-17-19-20/h1-6H,7-10H2,(H,18,21)(H,22,23).
What are the key properties of 3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(triazol-1-ylmethyl)benzoyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 155956664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).