2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one

C20H19F2N7O — CID 139511422

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2=CC=C(c3ccccc3)CC2(F)c2ncn[nH]2)c1=O
InChIInChI=1S/C20H19F2N7O/c21-9-14(10-23)11-29-19(30)28(13-26-29)17-7-6-16(15-4-2-1-3-5-15)8-20(17,22)18-24-12-25-27-18/h1-7,9,12-13H,8,10-11,23H2,(H,24,25,27)/b14-9+
InChIKeyPCTGVQVWOGIHJM-NTEUORMPSA-N
MW411.42 g/mol
LogP2.17
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one (PubChem CID 139511422) has the molecular formula C20H19F2N7O and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one
PubChem CID139511422
Molecular FormulaC20H19F2N7O
Molecular Weight411.42 g/mol
Exact Mass411.16
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2=CC=C(c3ccccc3)CC2(F)c2ncn[nH]2)c1=O
InChIInChI=1S/C20H19F2N7O/c21-9-14(10-23)11-29-19(30)28(13-26-29)17-7-6-16(15-4-2-1-3-5-15)8-20(17,22)18-24-12-25-27-18/h1-7,9,12-13H,8,10-11,23H2,(H,24,25,27)/b14-9+
InChIKeyPCTGVQVWOGIHJM-NTEUORMPSA-N
XLogP2.17
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.17
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-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one (CID 139511422) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(C2=CC=C(c3ccccc3)CC2(F)c2ncn[nH]2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one?
The InChIKey is PCTGVQVWOGIHJM-NTEUORMPSA-N. The full InChI is InChI=1S/C20H19F2N7O/c21-9-14(10-23)11-29-19(30)28(13-26-29)17-7-6-16(15-4-2-1-3-5-15)8-20(17,22)18-24-12-25-27-18/h1-7,9,12-13H,8,10-11,23H2,(H,24,25,27)/b14-9+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one has a molecular weight of 411.42 g/mol, XLogP of 2.17, 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-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139511422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).