2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid

C14H18N4O2S — CID 106897321

IUPAC2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1Cc1cccnn1
InChIInChI=1S/C14H18N4O2S/c1-14(2,3)11-7-15-13(21-9-12(19)20)18(11)8-10-5-4-6-16-17-10/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyBGNTZDOECGNWPA-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.20
Rot. Bonds5

About 2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid

2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 106897321) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID106897321
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1Cc1cccnn1
InChIInChI=1S/C14H18N4O2S/c1-14(2,3)11-7-15-13(21-9-12(19)20)18(11)8-10-5-4-6-16-17-10/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyBGNTZDOECGNWPA-UHFFFAOYSA-N
XLogP2.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81344436
2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 103463512
2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81344882
2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337722
2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336662
2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81344246
2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid
CID 107589447
2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337418
2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid
CID 83018810
2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075150
2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid
CID 81337003
2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 82873043

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid (CID 106897321) is 2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid is CC(C)(C)c1cnc(SCC(=O)O)n1Cc1cccnn1.
What is the InChIKey of 2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is BGNTZDOECGNWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-14(2,3)11-7-15-13(21-9-12(19)20)18(11)8-10-5-4-6-16-17-10/h4-7H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106897321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).