4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

C13H15N3O2S — CID 54291553

IUPAC4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCOC(C)(C)C(=O)C(=Cc1cccs1)n1cncn1
InChIInChI=1S/C13H15N3O2S/c1-13(2,18-3)12(17)11(16-9-14-8-15-16)7-10-5-4-6-19-10/h4-9H,1-3H3
InChIKeyRXVSBOOYONUZLA-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.33
Rot. Bonds5

About 4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 54291553) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID54291553
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCOC(C)(C)C(=O)C(=Cc1cccs1)n1cncn1
InChIInChI=1S/C13H15N3O2S/c1-13(2,18-3)12(17)11(16-9-14-8-15-16)7-10-5-4-6-19-10/h4-9H,1-3H3
InChIKeyRXVSBOOYONUZLA-UHFFFAOYSA-N
XLogP2.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of 4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 54291553) is 4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for 4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for 4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is COC(C)(C)C(=O)C(=Cc1cccs1)n1cncn1.
What is the InChIKey of 4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is RXVSBOOYONUZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-13(2,18-3)12(17)11(16-9-14-8-15-16)7-10-5-4-6-19-10/h4-9H,1-3H3.
What are the key properties of 4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 277.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 54291553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).