6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid

C17H14N6O2 — CID 59645815

IUPAC6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
SMILES[C-]#[N+]c1nc(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n[nH]1
InChIInChI=1S/C17H14N6O2/c1-17(2,13-9-5-7-11(20-13)15(24)25)12-8-4-6-10(19-12)14-21-16(18-3)23-22-14/h4-9H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyNDGQSHAISIFPED-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.84
Rot. Bonds4

About 6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid

6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid (PubChem CID 59645815) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
PubChem CID59645815
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
SMILES[C-]#[N+]c1nc(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n[nH]1
InChIInChI=1S/C17H14N6O2/c1-17(2,13-9-5-7-11(20-13)15(24)25)12-8-4-6-10(19-12)14-21-16(18-3)23-22-14/h4-9H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyNDGQSHAISIFPED-UHFFFAOYSA-N
XLogP2.84
TPSA109.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Platinum;6-[2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
CID 59645677
6-[2-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
CID 58836139
6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
CID 59645678
6-[2-[6-[4,5-bis(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
CID 59646014
6-[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxylic acid
CID 58260764
6-[2-[6-(5-Isocyano-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum
CID 59645814
6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid
CID 71209834
3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid
CID 118592055
6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid
CID 118861857
3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
CID 129982102
3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
CID 140814375
3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-2-carboxylic acid
CID 177936591

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid (CID 59645815) is 6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid is [C-]#[N+]c1nc(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n[nH]1.
What is the InChIKey of 6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
The InChIKey is NDGQSHAISIFPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c1-17(2,13-9-5-7-11(20-13)15(24)25)12-8-4-6-10(19-12)14-21-16(18-3)23-22-14/h4-9H,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 334.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(5-isocyano-1H-1,2,4-triazol-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59645815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).