methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate

C10H15N3O2S — CID 114448569

IUPACmethyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nnc(C)c(C)n1
InChIInChI=1S/C10H15N3O2S/c1-6(5-9(14)15-4)16-10-11-7(2)8(3)12-13-10/h6H,5H2,1-4H3
InChIKeyLRZDRMFQUCDXKV-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.53
Rot. Bonds4

About methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate

methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate (PubChem CID 114448569) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate
PubChem CID114448569
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Namemethyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nnc(C)c(C)n1
InChIInChI=1S/C10H15N3O2S/c1-6(5-9(14)15-4)16-10-11-7(2)8(3)12-13-10/h6H,5H2,1-4H3
InChIKeyLRZDRMFQUCDXKV-UHFFFAOYSA-N
XLogP1.53
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate
CID 114474956
methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate
CID 103670630
methyl 3-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107779007
methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate
CID 78967002
methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate
CID 66113967
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylbutanoate
CID 66115985
methyl 3-[(5-amino-2-pyridinyl)sulfanyl]butanoate
CID 61318239
methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate
CID 83118718
methyl 3-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]butanoate
CID 114570709
methyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]acetate
CID 114786539

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate (CID 114448569) is methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate is COC(=O)CC(C)Sc1nnc(C)c(C)n1.
What is the InChIKey of methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate?
The InChIKey is LRZDRMFQUCDXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-6(5-9(14)15-4)16-10-11-7(2)8(3)12-13-10/h6H,5H2,1-4H3.
What are the key properties of methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate?
methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate has a molecular weight of 241.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 114448569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).