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

C11H15N3O3S — CID 77076377

IUPACmethyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H15N3O3S/c1-7(9(15)17-2)5-6-18-11-13-12-10(16)14(11)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,12,16)
InChIKeyBPPMUSIFBOOJFK-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.12
Rot. Bonds5

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

methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate (PubChem CID 77076377) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate
PubChem CID77076377
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Namemethyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H15N3O3S/c1-7(9(15)17-2)5-6-18-11-13-12-10(16)14(11)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,12,16)
InChIKeyBPPMUSIFBOOJFK-UHFFFAOYSA-N
XLogP1.12
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate (CID 77076377) is methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate is COC(=O)C(C)=CCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate?
The InChIKey is BPPMUSIFBOOJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-7(9(15)17-2)5-6-18-11-13-12-10(16)14(11)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,12,16).
What are the key properties of methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate?
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate has a molecular weight of 269.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate is sourced from PubChem (CID 77076377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).