5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid

C14H18N4O2 — CID 102645727

IUPAC5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1CCc1cccnc1
InChIInChI=1S/C14H18N4O2/c1-10(2)8-12-13(14(19)20)16-17-18(12)7-5-11-4-3-6-15-9-11/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,19,20)
InChIKeyDTTPIOXACLRYGM-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.81
Rot. Bonds6

About 5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid

5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid (PubChem CID 102645727) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid
PubChem CID102645727
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1CCc1cccnc1
InChIInChI=1S/C14H18N4O2/c1-10(2)8-12-13(14(19)20)16-17-18(12)7-5-11-4-3-6-15-9-11/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,19,20)
InChIKeyDTTPIOXACLRYGM-UHFFFAOYSA-N
XLogP1.81
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-propyl-1-(2-pyridin-3-ylethyl)triazole-4-carboxylate
CID 103106221
1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645517
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 55031458
5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid
CID 62054198
5-propyl-1-(2-pyridin-3-ylethyl)triazol-4-amine
CID 79542579
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
4-methyl-2-(2-pyridin-3-ylethyl)pentanoic acid
CID 79425331
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
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202249

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid (CID 102645727) is 5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1CCc1cccnc1.
What is the InChIKey of 5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid?
The InChIKey is DTTPIOXACLRYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10(2)8-12-13(14(19)20)16-17-18(12)7-5-11-4-3-6-15-9-11/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,19,20).
What are the key properties of 5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid?
5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).