6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid

C21H23N5O3 — CID 146146837

IUPAC6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid
SMILESCCCC(C)C(=O)NCc1ccccc1-n1cc(-c2cccc(C(=O)O)n2)nn1
InChIInChI=1S/C21H23N5O3/c1-3-7-14(2)20(27)22-12-15-8-4-5-11-19(15)26-13-18(24-25-26)16-9-6-10-17(23-16)21(28)29/h4-6,8-11,13-14H,3,7,12H2,1-2H3,(H,22,27)(H,28,29)
InChIKeyDWIUBNQAEZJYTR-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.08
Rot. Bonds8

About 6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid

6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 146146837) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid
PubChem CID146146837
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid
SMILESCCCC(C)C(=O)NCc1ccccc1-n1cc(-c2cccc(C(=O)O)n2)nn1
InChIInChI=1S/C21H23N5O3/c1-3-7-14(2)20(27)22-12-15-8-4-5-11-19(15)26-13-18(24-25-26)16-9-6-10-17(23-16)21(28)29/h4-6,8-11,13-14H,3,7,12H2,1-2H3,(H,22,27)(H,28,29)
InChIKeyDWIUBNQAEZJYTR-UHFFFAOYSA-N
XLogP3.08
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

N-[4-[1-(2-ethylphenyl)triazol-4-yl]phenyl]acetamide
CID 175753462
N-[[1-(2-ethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66206254
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
CID 120509559
1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid
CID 102906593
(2R)-2-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pentanamide
CID 94045824
6-[2-(aminomethyl)phenyl]pyridine-2-carboxylic acid
CID 22345553
2-methyl-N-[[3-[(2-phenylethylcarbamoylamino)methyl]phenyl]methyl]pentanamide
CID 23903259
6-(1-aminopentyl)pyridine-2-carboxylic acid
CID 171922233
2-amino-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide;hydrochloride
CID 119345704
2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pentanamide
CID 60767988
2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 48734949
2-methyl-N-phenylpentanamide
CID 4627801

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid (CID 146146837) is 6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid is CCCC(C)C(=O)NCc1ccccc1-n1cc(-c2cccc(C(=O)O)n2)nn1.
What is the InChIKey of 6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is DWIUBNQAEZJYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-3-7-14(2)20(27)22-12-15-8-4-5-11-19(15)26-13-18(24-25-26)16-9-6-10-17(23-16)21(28)29/h4-6,8-11,13-14H,3,7,12H2,1-2H3,(H,22,27)(H,28,29).
What are the key properties of 6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid?
6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 393.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[(2-methylpentanoylamino)methyl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 146146837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).