2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid

C5H3FN4O2 — CID 81297903

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid
SMILESN#Cc1ncn(C(F)C(=O)O)n1
InChIInChI=1S/C5H3FN4O2/c6-4(5(11)12)10-2-8-3(1-7)9-10/h2,4H,(H,11,12)
InChIKeyWRTLFKQTAFZTQA-UHFFFAOYSA-N
MW170.10 g/mol
LogP-0.30
Rot. Bonds2

About 2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid

2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid (PubChem CID 81297903) has the molecular formula C5H3FN4O2 and a molecular weight of 170.10 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid
PubChem CID81297903
Molecular FormulaC5H3FN4O2
Molecular Weight170.10 g/mol
Exact Mass170.02
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid
SMILESN#Cc1ncn(C(F)C(=O)O)n1
InChIInChI=1S/C5H3FN4O2/c6-4(5(11)12)10-2-8-3(1-7)9-10/h2,4H,(H,11,12)
InChIKeyWRTLFKQTAFZTQA-UHFFFAOYSA-N
XLogP-0.30
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.10
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
2-(3-cyano-1H-1,2,4-triazol-1-yl)acetic acid
CID 60710203
1-ethyl-1H-1,2,4-triazole-3-carboxylic acid
CID 83815140
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 84034029
(5-Amino-3-trifluoromethyl-[1,2,4]triazol-1-yl)-acetic acid
CID 3159632
2-(3-cyano-1H-1,2,4-triazol-1-yl)propanoic acid
CID 60710204
2-(3-carbamoyl-1H-1,2,4-triazol-1-yl)acetic acid
CID 122155261
lithium 2-(3-methyl-1H-1,2,4-triazol-1-yl)acetate
CID 145915416
(5-Amino-3-trifluoromethyl-[1,2,4]triazol-1-YL)-acetic acid hydrochloride
CID 46735946
1-Methyl-1H-1,2,4-triazole-5-carboxylic acid
CID 51063857
2-[3-(Trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid
CID 54217421
2-(3-Methyl-1H-1,2,4-triazol-1-yl)acetic acid
CID 59069112

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid (CID 81297903) is 2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid is N#Cc1ncn(C(F)C(=O)O)n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid?
The InChIKey is WRTLFKQTAFZTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3FN4O2/c6-4(5(11)12)10-2-8-3(1-7)9-10/h2,4H,(H,11,12).
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid?
2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid has a molecular weight of 170.10 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81297903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).