2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C20H18F2N4O3S — CID 158566880

IUPAC2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNCC(Cn1ncn(Cc2ccc(-c3ccc4c(c3)CC(=O)CO4)s2)c1=O)=C(F)F
InChIInChI=1S/C20H18F2N4O3S/c21-19(22)14(7-23)8-26-20(28)25(11-24-26)9-16-2-4-18(30-16)12-1-3-17-13(5-12)6-15(27)10-29-17/h1-5,11H,6-10,23H2
InChIKeyHRPAOFCZKAEODJ-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.43
Rot. Bonds6

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 158566880) has the molecular formula C20H18F2N4O3S and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID158566880
Molecular FormulaC20H18F2N4O3S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNCC(Cn1ncn(Cc2ccc(-c3ccc4c(c3)CC(=O)CO4)s2)c1=O)=C(F)F
InChIInChI=1S/C20H18F2N4O3S/c21-19(22)14(7-23)8-26-20(28)25(11-24-26)9-16-2-4-18(30-16)12-1-3-17-13(5-12)6-15(27)10-29-17/h1-5,11H,6-10,23H2
InChIKeyHRPAOFCZKAEODJ-UHFFFAOYSA-N
XLogP2.43
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 158566880) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NCC(Cn1ncn(Cc2ccc(-c3ccc4c(c3)CC(=O)CO4)s2)c1=O)=C(F)F.
What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is HRPAOFCZKAEODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S/c21-19(22)14(7-23)8-26-20(28)25(11-24-26)9-16-2-4-18(30-16)12-1-3-17-13(5-12)6-15(27)10-29-17/h1-5,11H,6-10,23H2.
What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 432.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 158566880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).