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

C17H15F3N4OS — CID 146195804

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-difluorophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(F)c(F)c3)s2)c1=O
InChIInChI=1S/C17H15F3N4OS/c18-6-11(7-21)8-24-17(25)23(10-22-24)9-13-2-4-16(26-13)12-1-3-14(19)15(20)5-12/h1-6,10H,7-9,21H2/b11-6+
InChIKeyMDALLSUKBFWKRO-IZZDOVSWSA-N
MW380.40 g/mol
LogP2.91
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-difluorophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195804) has the molecular formula C17H15F3N4OS and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-difluorophenyl)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-difluorophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195804
Molecular FormulaC17H15F3N4OS
Molecular Weight380.40 g/mol
Exact Mass380.09
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-difluorophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(F)c(F)c3)s2)c1=O
InChIInChI=1S/C17H15F3N4OS/c18-6-11(7-21)8-24-17(25)23(10-22-24)9-13-2-4-16(26-13)12-1-3-14(19)15(20)5-12/h1-6,10H,7-9,21H2/b11-6+
InChIKeyMDALLSUKBFWKRO-IZZDOVSWSA-N
XLogP2.91
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-difluorophenyl)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-difluorophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195804) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-difluorophenyl)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-difluorophenyl)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-difluorophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(F)c(F)c3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-difluorophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is MDALLSUKBFWKRO-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H15F3N4OS/c18-6-11(7-21)8-24-17(25)23(10-22-24)9-13-2-4-16(26-13)12-1-3-14(19)15(20)5-12/h1-6,10H,7-9,21H2/b11-6+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-difluorophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-difluorophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 380.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-difluorophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).