2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid

C9H8N6O3 — CID 116787428

IUPAC2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2cccnn2)nn1
InChIInChI=1S/C9H8N6O3/c16-8(17)5-15-4-6(12-14-15)9(18)11-7-2-1-3-10-13-7/h1-4H,5H2,(H,16,17)(H,11,13,18)
InChIKeyBDLAGGQKSVRHPP-UHFFFAOYSA-N
MW248.20 g/mol
LogP-0.60
Rot. Bonds4

About 2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 116787428) has the molecular formula C9H8N6O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID116787428
Molecular FormulaC9H8N6O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2cccnn2)nn1
InChIInChI=1S/C9H8N6O3/c16-8(17)5-15-4-6(12-14-15)9(18)11-7-2-1-3-10-13-7/h1-4H,5H2,(H,16,17)(H,11,13,18)
InChIKeyBDLAGGQKSVRHPP-UHFFFAOYSA-N
XLogP-0.60
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398
2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66289611
2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290806
2-[4-[(4-cyanophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291029
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119
2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288947
2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288564
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290603
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid
CID 66290006
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66287910

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid (CID 116787428) is 2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)Nc2cccnn2)nn1.
What is the InChIKey of 2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is BDLAGGQKSVRHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O3/c16-8(17)5-15-4-6(12-14-15)9(18)11-7-2-1-3-10-13-7/h1-4H,5H2,(H,16,17)(H,11,13,18).
What are the key properties of 2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 248.20 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 116787428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).