2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid

C9H8N4O2 — CID 82282721

IUPAC2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1cnc(-c2cccnc2)n1
InChIInChI=1S/C9H8N4O2/c14-8(15)5-13-6-11-9(12-13)7-2-1-3-10-4-7/h1-4,6H,5H2,(H,14,15)
InChIKeyLUFIXCKYZPPADE-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.42
Rot. Bonds3

About 2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid

2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid (PubChem CID 82282721) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid
PubChem CID82282721
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1cnc(-c2cccnc2)n1
InChIInChI=1S/C9H8N4O2/c14-8(15)5-13-6-11-9(12-13)7-2-1-3-10-4-7/h1-4,6H,5H2,(H,14,15)
InChIKeyLUFIXCKYZPPADE-UHFFFAOYSA-N
XLogP0.42
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-amino-3-pyridin-3-ylpyrazol-1-yl)acetic acid
CID 121214144
2-(3-chloro-1,2,4-triazol-1-yl)acetic acid
CID 91640997
2-(3-carbamoyl-5-pyridin-3-ylpyrazol-1-yl)acetic acid
CID 135318152
2-(4-chloro-5-methyl-3-pyridin-3-ylpyrazol-1-yl)acetic acid
CID 150087944
2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanylacetic acid
CID 94077060
2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid
CID 82295719
3-oxo-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 170887253
2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid
CID 125440785
2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid
CID 62955994
methyl 2-(4-pyridin-3-ylimidazol-1-yl)acetate
CID 86591825
2-[4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 56768554
1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid
CID 61266867

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid?
The IUPAC name of 2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid (CID 82282721) is 2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid is O=C(O)Cn1cnc(-c2cccnc2)n1.
What is the InChIKey of 2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid?
The InChIKey is LUFIXCKYZPPADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-8(15)5-13-6-11-9(12-13)7-2-1-3-10-4-7/h1-4,6H,5H2,(H,14,15).
What are the key properties of 2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid?
2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid has a molecular weight of 204.19 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-3-yl-1,2,4-triazol-1-yl)acetic acid is sourced from PubChem (CID 82282721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).