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

C20H18FN7O — CID 139510839

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(-c4ncn[nH]4)cc3)c2)c1=O
InChIInChI=1S/C20H18FN7O/c21-9-14(10-22)11-28-20(29)27(13-25-28)18-3-1-2-17(8-18)15-4-6-16(7-5-15)19-23-12-24-26-19/h1-9,12-13H,10-11,22H2,(H,23,24,26)/b14-9+
InChIKeyUBFMTBSFLXELLL-NTEUORMPSA-N
MW391.41 g/mol
LogP2.30
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 139510839) has the molecular formula C20H18FN7O and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
PubChem CID139510839
Molecular FormulaC20H18FN7O
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(-c4ncn[nH]4)cc3)c2)c1=O
InChIInChI=1S/C20H18FN7O/c21-9-14(10-22)11-28-20(29)27(13-25-28)18-3-1-2-17(8-18)15-4-6-16(7-5-15)19-23-12-24-26-19/h1-9,12-13H,10-11,22H2,(H,23,24,26)/b14-9+
InChIKeyUBFMTBSFLXELLL-NTEUORMPSA-N
XLogP2.30
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one (CID 139510839) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(-c4ncn[nH]4)cc3)c2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is UBFMTBSFLXELLL-NTEUORMPSA-N. The full InChI is InChI=1S/C20H18FN7O/c21-9-14(10-22)11-28-20(29)27(13-25-28)18-3-1-2-17(8-18)15-4-6-16(7-5-15)19-23-12-24-26-19/h1-9,12-13H,10-11,22H2,(H,23,24,26)/b14-9+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 391.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 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-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).