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

C20H17F2N7O — CID 139511126

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-fluoro-4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2ccc(-c3ccc(-c4ncn[nH]4)cc3)cc2F)c1=O
InChIInChI=1S/C20H17F2N7O/c21-8-13(9-23)10-29-20(30)28(12-26-29)18-6-5-16(7-17(18)22)14-1-3-15(4-2-14)19-24-11-25-27-19/h1-8,11-12H,9-10,23H2,(H,24,25,27)/b13-8+
InChIKeySHWJCBJLUJMTAQ-MDWZMJQESA-N
MW409.40 g/mol
LogP2.44
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-fluoro-4-[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-[2-fluoro-4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 139511126) has the molecular formula C20H17F2N7O and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-fluoro-4-[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-[2-fluoro-4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
PubChem CID139511126
Molecular FormulaC20H17F2N7O
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-fluoro-4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2ccc(-c3ccc(-c4ncn[nH]4)cc3)cc2F)c1=O
InChIInChI=1S/C20H17F2N7O/c21-8-13(9-23)10-29-20(30)28(12-26-29)18-6-5-16(7-17(18)22)14-1-3-15(4-2-14)19-24-11-25-27-19/h1-8,11-12H,9-10,23H2,(H,24,25,27)/b13-8+
InChIKeySHWJCBJLUJMTAQ-MDWZMJQESA-N
XLogP2.44
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-fluoro-4-[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-[2-fluoro-4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one (CID 139511126) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-fluoro-4-[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-[2-fluoro-4-[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-[2-fluoro-4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(-c2ccc(-c3ccc(-c4ncn[nH]4)cc3)cc2F)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-fluoro-4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is SHWJCBJLUJMTAQ-MDWZMJQESA-N. The full InChI is InChI=1S/C20H17F2N7O/c21-8-13(9-23)10-29-20(30)28(12-26-29)18-6-5-16(7-17(18)22)14-1-3-15(4-2-14)19-24-11-25-27-19/h1-8,11-12H,9-10,23H2,(H,24,25,27)/b13-8+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-fluoro-4-[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-[2-fluoro-4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 409.40 g/mol, XLogP of 2.44, 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-[2-fluoro-4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139511126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).