methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate

C11H19N3O3S — CID 79391694

IUPACmethyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCCn1c(SC(C)C(C)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C11H19N3O3S/c1-5-6-14-10(16)12-13-11(14)18-8(3)7(2)9(15)17-4/h7-8H,5-6H2,1-4H3,(H,12,16)
InChIKeyRYXDZZHZCZNHKQ-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.27
Rot. Bonds6

About methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate

methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (PubChem CID 79391694) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
PubChem CID79391694
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Namemethyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCCn1c(SC(C)C(C)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C11H19N3O3S/c1-5-6-14-10(16)12-13-11(14)18-8(3)7(2)9(15)17-4/h7-8H,5-6H2,1-4H3,(H,12,16)
InChIKeyRYXDZZHZCZNHKQ-UHFFFAOYSA-N
XLogP1.27
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The IUPAC name of methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (CID 79391694) is methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is CCCn1c(SC(C)C(C)C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The InChIKey is RYXDZZHZCZNHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-5-6-14-10(16)12-13-11(14)18-8(3)7(2)9(15)17-4/h7-8H,5-6H2,1-4H3,(H,12,16).
What are the key properties of methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate has a molecular weight of 273.36 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 79391694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).