1-benzyl-5-methyltriazole-4-carboxylic acid

C11H11N3O2 — CID 2794831

IUPAC1-benzyl-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-8-10(11(15)16)12-13-14(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)
InChIKeyWIULYDQJIFTHIK-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.33
Rot. Bonds3

About 1-benzyl-5-methyltriazole-4-carboxylic acid

1-benzyl-5-methyltriazole-4-carboxylic acid (PubChem CID 2794831) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-benzyl-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-methyltriazole-4-carboxylic acid
PubChem CID2794831
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-benzyl-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-8-10(11(15)16)12-13-14(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)
InChIKeyWIULYDQJIFTHIK-UHFFFAOYSA-N
XLogP1.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-methyltriazole-4-carboxylic acid (CID 2794831) is 1-benzyl-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-methyltriazole-4-carboxylic acid?
The InChIKey is WIULYDQJIFTHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-10(11(15)16)12-13-14(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 1-benzyl-5-methyltriazole-4-carboxylic acid?
1-benzyl-5-methyltriazole-4-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 2794831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).