2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid

C13H12N4O2 — CID 19418470

IUPAC2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESN#CCc1nc(Cc2ccccc2)n(CC(=O)O)n1
InChIInChI=1S/C13H12N4O2/c14-7-6-11-15-12(17(16-11)9-13(18)19)8-10-4-2-1-3-5-10/h1-5H,6,8-9H2,(H,18,19)
InChIKeyWDZYVMXBMWRQHH-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.02
Rot. Bonds5

About 2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid

2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 19418470) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID19418470
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESN#CCc1nc(Cc2ccccc2)n(CC(=O)O)n1
InChIInChI=1S/C13H12N4O2/c14-7-6-11-15-12(17(16-11)9-13(18)19)8-10-4-2-1-3-5-10/h1-5H,6,8-9H2,(H,18,19)
InChIKeyWDZYVMXBMWRQHH-UHFFFAOYSA-N
XLogP1.02
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid (CID 19418470) is 2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid is N#CCc1nc(Cc2ccccc2)n(CC(=O)O)n1.
What is the InChIKey of 2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is WDZYVMXBMWRQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c14-7-6-11-15-12(17(16-11)9-13(18)19)8-10-4-2-1-3-5-10/h1-5H,6,8-9H2,(H,18,19).
What are the key properties of 2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid?
2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 256.26 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 19418470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).