1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid

C15H14N4O3 — CID 122108879

IUPAC1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(NC(=O)C3CC34CC4)c2)nn1
InChIInChI=1S/C15H14N4O3/c20-13(11-7-15(11)4-5-15)16-9-2-1-3-10(6-9)19-8-12(14(21)22)17-18-19/h1-3,6,8,11H,4-5,7H2,(H,16,20)(H,21,22)
InChIKeySXJHHVHMTSCCLX-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.70
Rot. Bonds4

About 1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid

1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid (PubChem CID 122108879) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid
PubChem CID122108879
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(NC(=O)C3CC34CC4)c2)nn1
InChIInChI=1S/C15H14N4O3/c20-13(11-7-15(11)4-5-15)16-9-2-1-3-10(6-9)19-8-12(14(21)22)17-18-19/h1-3,6,8,11H,4-5,7H2,(H,16,20)(H,21,22)
InChIKeySXJHHVHMTSCCLX-UHFFFAOYSA-N
XLogP1.70
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid
CID 139020454
1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride
CID 154912856
3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
CID 71942422
1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide
CID 71880566
1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629616
N-(3-chlorophenyl)-6-sulfamoyl-6-azaspiro[2.5]octane-2-carboxamide
CID 164741270
N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-(2-phenylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126466308
methyl 1-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]triazole-4-carboxylate
CID 119051518
N-[3-(furan-2-carbonylamino)phenyl]-1-phenyltriazole-4-carboxamide
CID 46576505
2-oxo-N-(3-pyrazol-1-ylphenyl)-1-oxaspiro[4.4]nonane-4-carboxamide
CID 131892168
1-(4-chlorophenyl)-N-(3-pyrazol-1-ylphenyl)triazole-4-carboxamide
CID 47045295
N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 43702817

Frequently Asked Questions

What is the IUPAC name of 1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid (CID 122108879) is 1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid is O=C(O)c1cn(-c2cccc(NC(=O)C3CC34CC4)c2)nn1.
What is the InChIKey of 1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid?
The InChIKey is SXJHHVHMTSCCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c20-13(11-7-15(11)4-5-15)16-9-2-1-3-10(6-9)19-8-12(14(21)22)17-18-19/h1-3,6,8,11H,4-5,7H2,(H,16,20)(H,21,22).
What are the key properties of 1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid?
1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 122108879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).