5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid

C12H10N4O2 — CID 82206336

IUPAC5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
SMILESN#CCn1nnc(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C12H10N4O2/c13-6-7-16-10(11(12(17)18)14-15-16)8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,17,18)
InChIKeyFFGYAKMPSUYXKS-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.09
Rot. Bonds4

About 5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid

5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid (PubChem CID 82206336) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
PubChem CID82206336
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
SMILESN#CCn1nnc(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C12H10N4O2/c13-6-7-16-10(11(12(17)18)14-15-16)8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,17,18)
InChIKeyFFGYAKMPSUYXKS-UHFFFAOYSA-N
XLogP1.09
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339
1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
CID 82206306
1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid
CID 94944606
5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
CID 82202358
1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 103114990
1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 82206330

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid (CID 82206336) is 5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid is N#CCn1nnc(C(=O)O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid?
The InChIKey is FFGYAKMPSUYXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c13-6-7-16-10(11(12(17)18)14-15-16)8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,17,18).
What are the key properties of 5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid?
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid has a molecular weight of 242.24 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82206336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).