5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid

C13H16N4O2 — CID 55031458

IUPAC5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1Cc1cccnc1
InChIInChI=1S/C13H16N4O2/c1-13(2,3)11-10(12(18)19)15-16-17(11)8-9-5-4-6-14-7-9/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyJKDMSQRULXNYLX-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.72
Rot. Bonds3

About 5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid

5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid (PubChem CID 55031458) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
PubChem CID55031458
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1Cc1cccnc1
InChIInChI=1S/C13H16N4O2/c1-13(2,3)11-10(12(18)19)15-16-17(11)8-9-5-4-6-14-7-9/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyJKDMSQRULXNYLX-UHFFFAOYSA-N
XLogP1.72
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid
CID 62058969
tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103112569
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 83638287
5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052608
5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
CID 62059141
5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid
CID 102645727
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 102619730
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
CID 62059302
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid (CID 55031458) is 5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1Cc1cccnc1.
What is the InChIKey of 5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is JKDMSQRULXNYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-13(2,3)11-10(12(18)19)15-16-17(11)8-9-5-4-6-14-7-9/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 55031458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).