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

C19H21FN4O3S — CID 146195865

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1OC
InChIInChI=1S/C19H21FN4O3S/c1-26-16-5-3-14(7-17(16)27-2)18-6-4-15(28-18)11-23-12-22-24(19(23)25)10-13(8-20)9-21/h3-8,12H,9-11,21H2,1-2H3/b13-8+
InChIKeyTZLILEGTLGRSNZ-MDWZMJQESA-N
MW404.47 g/mol
LogP2.65
Rot. Bonds8

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195865) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195865
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1OC
InChIInChI=1S/C19H21FN4O3S/c1-26-16-5-3-14(7-17(16)27-2)18-6-4-15(28-18)11-23-12-22-24(19(23)25)10-13(8-20)9-21/h3-8,12H,9-11,21H2,1-2H3/b13-8+
InChIKeyTZLILEGTLGRSNZ-MDWZMJQESA-N
XLogP2.65
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195865) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is COc1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1OC.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is TZLILEGTLGRSNZ-MDWZMJQESA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-26-16-5-3-14(7-17(16)27-2)18-6-4-15(28-18)11-23-12-22-24(19(23)25)10-13(8-20)9-21/h3-8,12H,9-11,21H2,1-2H3/b13-8+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 404.47 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).