(2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate

C15H12FN4O2S- — CID 7099213

IUPAC(2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
SMILESCC[C@@H](Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)[O-]
InChIInChI=1S/C15H13FN4O2S/c1-2-11(15(21)22)23-13-8-7-12-17-18-14(20(12)19-13)9-3-5-10(16)6-4-9/h3-8,11H,2H2,1H3,(H,21,22)/p-1/t11-/m1/s1
InChIKeyNPZNJYWZTLCDLC-LLVKDONJSA-M
MW331.35 g/mol
LogP1.55
Rot. Bonds5

About (2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate

(2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (PubChem CID 7099213) has the molecular formula C15H12FN4O2S- and a molecular weight of 331.35 g/mol. Its IUPAC name is (2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.

Molecular Properties

Compound Name(2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
PubChem CID7099213
Molecular FormulaC15H12FN4O2S-
Molecular Weight331.35 g/mol
Exact Mass331.07
IUPAC Name(2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
SMILESCC[C@@H](Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)[O-]
InChIInChI=1S/C15H13FN4O2S/c1-2-11(15(21)22)23-13-8-7-12-17-18-14(20(12)19-13)9-3-5-10(16)6-4-9/h3-8,11H,2H2,1H3,(H,21,22)/p-1/t11-/m1/s1
InChIKeyNPZNJYWZTLCDLC-LLVKDONJSA-M
XLogP1.55
TPSA83.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7081018
(2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7111834
2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetic acid
CID 6623132
ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 86701046
ethyl 2-[[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]acetate
CID 7117984
ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7117913
ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7118276
2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18554183
N-(2,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7117961
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetic acid
CID 43935741
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methylpropanamide
CID 42109215
methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7207627

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The IUPAC name of (2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (CID 7099213) is (2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.
What is the SMILES notation for (2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The canonical SMILES for (2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is CC[C@@H](Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The InChIKey is NPZNJYWZTLCDLC-LLVKDONJSA-M. The full InChI is InChI=1S/C15H13FN4O2S/c1-2-11(15(21)22)23-13-8-7-12-17-18-14(20(12)19-13)9-3-5-10(16)6-4-9/h3-8,11H,2H2,1H3,(H,21,22)/p-1/t11-/m1/s1.
What are the key properties of (2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
(2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate has a molecular weight of 331.35 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 7099213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).