2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid

C11H8N4O2 — CID 43671541

IUPAC2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid
SMILESN#Cc1cccc(-n2nncc2CC(=O)O)c1
InChIInChI=1S/C11H8N4O2/c12-6-8-2-1-3-9(4-8)15-10(5-11(16)17)7-13-14-15/h1-4,7H,5H2,(H,16,17)
InChIKeyMDOZRCDCJAOIGE-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.77
Rot. Bonds3

About 2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid

2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid (PubChem CID 43671541) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid
PubChem CID43671541
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid
SMILESN#Cc1cccc(-n2nncc2CC(=O)O)c1
InChIInChI=1S/C11H8N4O2/c12-6-8-2-1-3-9(4-8)15-10(5-11(16)17)7-13-14-15/h1-4,7H,5H2,(H,16,17)
InChIKeyMDOZRCDCJAOIGE-UHFFFAOYSA-N
XLogP0.77
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 82362259
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
CID 107451407
2-[3-(3-ethyl-4-methylphenyl)triazol-4-yl]acetic acid
CID 114250492
2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid
CID 114003301
1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one
CID 117167208
1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 174629459
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
2-[3-(2-methylphenyl)triazol-4-yl]acetic acid
CID 43671526
2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
CID 10846907
3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid
CID 82369420
1-(3-cyanophenyl)imidazole-4-carboxylic acid
CID 69379074
3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile
CID 12569263

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid (CID 43671541) is 2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid is N#Cc1cccc(-n2nncc2CC(=O)O)c1.
What is the InChIKey of 2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid?
The InChIKey is MDOZRCDCJAOIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c12-6-8-2-1-3-9(4-8)15-10(5-11(16)17)7-13-14-15/h1-4,7H,5H2,(H,16,17).
What are the key properties of 2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid?
2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid has a molecular weight of 228.21 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 43671541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).