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

C19H18F4N4O2S — CID 139510923

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(Cc3ccc(OC(F)(F)F)cc3)s2)c1=O
InChIInChI=1S/C19H18F4N4O2S/c20-8-14(9-24)10-27-18(28)26(12-25-27)11-17-6-5-16(30-17)7-13-1-3-15(4-2-13)29-19(21,22)23/h1-6,8,12H,7,9-11,24H2/b14-8+
InChIKeyJVRRJMVFVINWBR-RIYZIHGNSA-N
MW442.44 g/mol
LogP3.46
Rot. Bonds8

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 139510923) has the molecular formula C19H18F4N4O2S and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID139510923
Molecular FormulaC19H18F4N4O2S
Molecular Weight442.44 g/mol
Exact Mass442.11
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(Cc3ccc(OC(F)(F)F)cc3)s2)c1=O
InChIInChI=1S/C19H18F4N4O2S/c20-8-14(9-24)10-27-18(28)26(12-25-27)11-17-6-5-16(30-17)7-13-1-3-15(4-2-13)29-19(21,22)23/h1-6,8,12H,7,9-11,24H2/b14-8+
InChIKeyJVRRJMVFVINWBR-RIYZIHGNSA-N
XLogP3.46
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-[5-(trifluoromethyl)thiophen-2-yl]ethyl]-1,3,5-triazin-2-one
CID 117839339
4-[4-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117849070
4-[4-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[1-[5-(trifluoromethyl)thiophen-2-yl]ethyl]-1,3,5-triazin-2-one
CID 117925387
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-1,2,4-triazol-3-one
CID 139510942
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 139510992
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195724
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
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195854
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
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195886
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195927
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195957

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 139510923) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]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-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(Cc3ccc(OC(F)(F)F)cc3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is JVRRJMVFVINWBR-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H18F4N4O2S/c20-8-14(9-24)10-27-18(28)26(12-25-27)11-17-6-5-16(30-17)7-13-1-3-15(4-2-13)29-19(21,22)23/h1-6,8,12H,7,9-11,24H2/b14-8+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 442.44 g/mol, XLogP of 3.46, 8 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-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).