5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid

C14H18N4O2 — CID 102645761

IUPAC5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
SMILESCc1cccnc1Cn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C14H18N4O2/c1-9(2)7-12-13(14(19)20)16-17-18(12)8-11-10(3)5-4-6-15-11/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyBIIUUZWNUDDDJW-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.93
Rot. Bonds5

About 5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid

5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid (PubChem CID 102645761) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
PubChem CID102645761
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
SMILESCc1cccnc1Cn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C14H18N4O2/c1-9(2)7-12-13(14(19)20)16-17-18(12)8-11-10(3)5-4-6-15-11/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyBIIUUZWNUDDDJW-UHFFFAOYSA-N
XLogP1.93
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-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

tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate
CID 103112802
1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645581
5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid
CID 102645727
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
1-[(2,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645678
1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82204262
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645533
1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645693
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid (CID 102645761) is 5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid is Cc1cccnc1Cn1nnc(C(=O)O)c1CC(C)C.
What is the InChIKey of 5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid?
The InChIKey is BIIUUZWNUDDDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9(2)7-12-13(14(19)20)16-17-18(12)8-11-10(3)5-4-6-15-11/h4-6,9H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid?
5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102645761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).