methyl 3-methyl-4-(triazol-1-yl)but-2-enoate

C8H11N3O2 — CID 126839564

IUPACmethyl 3-methyl-4-(triazol-1-yl)but-2-enoate
SMILESCOC(=O)C=C(C)Cn1ccnn1
InChIInChI=1S/C8H11N3O2/c1-7(5-8(12)13-2)6-11-4-3-9-10-11/h3-5H,6H2,1-2H3
InChIKeyCTFFYWLIBWGHSS-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.40
Rot. Bonds3

About methyl 3-methyl-4-(triazol-1-yl)but-2-enoate

methyl 3-methyl-4-(triazol-1-yl)but-2-enoate (PubChem CID 126839564) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 3-methyl-4-(triazol-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(triazol-1-yl)but-2-enoate
PubChem CID126839564
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Namemethyl 3-methyl-4-(triazol-1-yl)but-2-enoate
SMILESCOC(=O)C=C(C)Cn1ccnn1
InChIInChI=1S/C8H11N3O2/c1-7(5-8(12)13-2)6-11-4-3-9-10-11/h3-5H,6H2,1-2H3
InChIKeyCTFFYWLIBWGHSS-UHFFFAOYSA-N
XLogP0.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3-methyl-4-(triazol-1-yl)but-2-enoate?
The IUPAC name of methyl 3-methyl-4-(triazol-1-yl)but-2-enoate (CID 126839564) is methyl 3-methyl-4-(triazol-1-yl)but-2-enoate.
What is the SMILES notation for methyl 3-methyl-4-(triazol-1-yl)but-2-enoate?
The canonical SMILES for methyl 3-methyl-4-(triazol-1-yl)but-2-enoate is COC(=O)C=C(C)Cn1ccnn1.
What is the InChIKey of methyl 3-methyl-4-(triazol-1-yl)but-2-enoate?
The InChIKey is CTFFYWLIBWGHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-7(5-8(12)13-2)6-11-4-3-9-10-11/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-methyl-4-(triazol-1-yl)but-2-enoate?
methyl 3-methyl-4-(triazol-1-yl)but-2-enoate has a molecular weight of 181.19 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(triazol-1-yl)but-2-enoate is sourced from PubChem (CID 126839564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).