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

C18H17FN4O2S — CID 139511128

IUPAC4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
SMILESCC(=O)c1ccc(-c2cccc(-n3cnn(C/C(=C/F)CN)c3=O)c2)s1
InChIInChI=1S/C18H17FN4O2S/c1-12(24)16-5-6-17(26-16)14-3-2-4-15(7-14)22-11-21-23(18(22)25)10-13(8-19)9-20/h2-8,11H,9-10,20H2,1H3/b13-8+
InChIKeyOZOXWWPYQGFASX-MDWZMJQESA-N
MW372.43 g/mol
LogP2.78
Rot. Bonds6

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

4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one (PubChem CID 139511128) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
PubChem CID139511128
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
SMILESCC(=O)c1ccc(-c2cccc(-n3cnn(C/C(=C/F)CN)c3=O)c2)s1
InChIInChI=1S/C18H17FN4O2S/c1-12(24)16-5-6-17(26-16)14-3-2-4-15(7-14)22-11-21-23(18(22)25)10-13(8-19)9-20/h2-8,11H,9-10,20H2,1H3/b13-8+
InChIKeyOZOXWWPYQGFASX-MDWZMJQESA-N
XLogP2.78
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one (CID 139511128) is 4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one is CC(=O)c1ccc(-c2cccc(-n3cnn(C/C(=C/F)CN)c3=O)c2)s1.
What is the InChIKey of 4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
The InChIKey is OZOXWWPYQGFASX-MDWZMJQESA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-12(24)16-5-6-17(26-16)14-3-2-4-15(7-14)22-11-21-23(18(22)25)10-13(8-19)9-20/h2-8,11H,9-10,20H2,1H3/b13-8+.
What are the key properties of 4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one has a molecular weight of 372.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139511128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).