2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C20H19FN4O2S — CID 146195759

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(C#Cc2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C20H19FN4O2S/c1-27-17-5-2-15(3-6-17)4-7-18-8-9-19(28-18)13-24-14-23-25(20(24)26)12-16(10-21)11-22/h2-3,5-6,8-10,14H,11-13,22H2,1H3/b16-10+
InChIKeyGVQMXNQAZSEDJW-MHWRWJLKSA-N
MW398.46 g/mol
LogP2.38
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195759) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195759
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(C#Cc2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C20H19FN4O2S/c1-27-17-5-2-15(3-6-17)4-7-18-8-9-19(28-18)13-24-14-23-25(20(24)26)12-16(10-21)11-22/h2-3,5-6,8-10,14H,11-13,22H2,1H3/b16-10+
InChIKeyGVQMXNQAZSEDJW-MHWRWJLKSA-N
XLogP2.38
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195759) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is COc1ccc(C#Cc2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is GVQMXNQAZSEDJW-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-27-17-5-2-15(3-6-17)4-7-18-8-9-19(28-18)13-24-14-23-25(20(24)26)12-16(10-21)11-22/h2-3,5-6,8-10,14H,11-13,22H2,1H3/b16-10+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 398.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).