2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C19H19F2N5O2S — CID 146195697

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc4c(c3F)NCCO4)s2)c1=O
InChIInChI=1S/C19H19F2N5O2S/c20-7-12(8-22)9-26-19(27)25(11-24-26)10-13-1-4-16(29-13)14-2-3-15-18(17(14)21)23-5-6-28-15/h1-4,7,11,23H,5-6,8-10,22H2/b12-7+
InChIKeyBZXYALMZJACCPT-KPKJPENVSA-N
MW419.46 g/mol
LogP2.58
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195697) has the molecular formula C19H19F2N5O2S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195697
Molecular FormulaC19H19F2N5O2S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc4c(c3F)NCCO4)s2)c1=O
InChIInChI=1S/C19H19F2N5O2S/c20-7-12(8-22)9-26-19(27)25(11-24-26)10-13-1-4-16(29-13)14-2-3-15-18(17(14)21)23-5-6-28-15/h1-4,7,11,23H,5-6,8-10,22H2/b12-7+
InChIKeyBZXYALMZJACCPT-KPKJPENVSA-N
XLogP2.58
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
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-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195697) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)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-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc4c(c3F)NCCO4)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is BZXYALMZJACCPT-KPKJPENVSA-N. The full InChI is InChI=1S/C19H19F2N5O2S/c20-7-12(8-22)9-26-19(27)25(11-24-26)10-13-1-4-16(29-13)14-2-3-15-18(17(14)21)23-5-6-28-15/h1-4,7,11,23H,5-6,8-10,22H2/b12-7+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 419.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 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-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).