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

C9H13N3O3S — CID 17459612

IUPACmethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H13N3O3S/c1-5(7(13)15-2)16-9-11-10-8(14)12(9)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,10,14)
InChIKeyFPZFDZVSMBLSGH-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.56
Rot. Bonds4

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

methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 17459612) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID17459612
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Namemethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H13N3O3S/c1-5(7(13)15-2)16-9-11-10-8(14)12(9)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,10,14)
InChIKeyFPZFDZVSMBLSGH-UHFFFAOYSA-N
XLogP0.56
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 17459612) is methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is COC(=O)C(C)Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is FPZFDZVSMBLSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5(7(13)15-2)16-9-11-10-8(14)12(9)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,10,14).
What are the key properties of methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 243.29 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 17459612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).