methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate

C16H18FN3O2 — CID 45378721

IUPACmethyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate
SMILESCCCCn1nnc(-c2ccc(F)cc2)c1/C=C/C(=O)OC
InChIInChI=1S/C16H18FN3O2/c1-3-4-11-20-14(9-10-15(21)22-2)16(18-19-20)12-5-7-13(17)8-6-12/h5-10H,3-4,11H2,1-2H3/b10-9+
InChIKeyVMAVGAKGBPZWEG-MDZDMXLPSA-N
MW303.34 g/mol
LogP3.07
Rot. Bonds6

About methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate

methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate (PubChem CID 45378721) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate
PubChem CID45378721
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Namemethyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate
SMILESCCCCn1nnc(-c2ccc(F)cc2)c1/C=C/C(=O)OC
InChIInChI=1S/C16H18FN3O2/c1-3-4-11-20-14(9-10-15(21)22-2)16(18-19-20)12-5-7-13(17)8-6-12/h5-10H,3-4,11H2,1-2H3/b10-9+
InChIKeyVMAVGAKGBPZWEG-MDZDMXLPSA-N
XLogP3.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.07
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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Related Compounds

1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
CID 82205266
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol
CID 82206066
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
CID 82208048
methyl 4-[(4-fluorophenyl)methylidene]non-2-enoate
CID 175798965
methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate
CID 132603703
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
methyl (2Z,4E)-5-(4-fluorophenyl)penta-2,4-dienoate
CID 115024471
1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid
CID 82205268
ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate
CID 103105463
ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate (CID 45378721) is methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate is CCCCn1nnc(-c2ccc(F)cc2)c1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate?
The InChIKey is VMAVGAKGBPZWEG-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-3-4-11-20-14(9-10-15(21)22-2)16(18-19-20)12-5-7-13(17)8-6-12/h5-10H,3-4,11H2,1-2H3/b10-9+.
What are the key properties of methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate?
methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate has a molecular weight of 303.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate is sourced from PubChem (CID 45378721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).