2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C9H9N5O2S — CID 104670959

IUPAC2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1-c1ccnnc1
InChIInChI=1S/C9H9N5O2S/c1-14-8(6-2-3-10-11-4-6)12-13-9(14)17-5-7(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyCKQIFROHUSGIJB-UHFFFAOYSA-N
MW251.27 g/mol
LogP0.45
Rot. Bonds4

About 2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 104670959) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID104670959
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1-c1ccnnc1
InChIInChI=1S/C9H9N5O2S/c1-14-8(6-2-3-10-11-4-6)12-13-9(14)17-5-7(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyCKQIFROHUSGIJB-UHFFFAOYSA-N
XLogP0.45
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid 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

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[[5-(3,5-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107704702
2-[[4-methyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393047
2-[[5-(3-iodophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018401
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4764221
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7174259
2-[[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018417
2-[[4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018051
2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018474
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 104670959) is 2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is Cn1c(SCC(=O)O)nnc1-c1ccnnc1.
What is the InChIKey of 2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is CKQIFROHUSGIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-14-8(6-2-3-10-11-4-6)12-13-9(14)17-5-7(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 251.27 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 104670959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).