methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate

C9H10FN3O2 — CID 91336495

IUPACmethyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
SMILESC=C(F)C(=C)Cn1cc(C(=O)OC)nn1
InChIInChI=1S/C9H10FN3O2/c1-6(7(2)10)4-13-5-8(11-12-13)9(14)15-3/h5H,1-2,4H2,3H3
InChIKeyCIANOLDPLYRLLZ-UHFFFAOYSA-N
MW211.20 g/mol
LogP1.10
Rot. Bonds4

About methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate

methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate (PubChem CID 91336495) has the molecular formula C9H10FN3O2 and a molecular weight of 211.20 g/mol. Its IUPAC name is methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
PubChem CID91336495
Molecular FormulaC9H10FN3O2
Molecular Weight211.20 g/mol
Exact Mass211.08
IUPAC Namemethyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
SMILESC=C(F)C(=C)Cn1cc(C(=O)OC)nn1
InChIInChI=1S/C9H10FN3O2/c1-6(7(2)10)4-13-5-8(11-12-13)9(14)15-3/h5H,1-2,4H2,3H3
InChIKeyCIANOLDPLYRLLZ-UHFFFAOYSA-N
XLogP1.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate (CID 91336495) is methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate is C=C(F)C(=C)Cn1cc(C(=O)OC)nn1.
What is the InChIKey of methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate?
The InChIKey is CIANOLDPLYRLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O2/c1-6(7(2)10)4-13-5-8(11-12-13)9(14)15-3/h5H,1-2,4H2,3H3.
What are the key properties of methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate?
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate has a molecular weight of 211.20 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate is sourced from PubChem (CID 91336495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).