4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one

C18H22FN5O2S — CID 146195923

IUPAC4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
SMILESCC(=O)N1CC=C(c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)CC1
InChIInChI=1S/C18H22FN5O2S/c1-13(25)22-6-4-15(5-7-22)17-3-2-16(27-17)11-23-12-21-24(18(23)26)10-14(8-19)9-20/h2-4,8,12H,5-7,9-11,20H2,1H3/b14-8+
InChIKeyBQOATDQBXORKPL-RIYZIHGNSA-N
MW391.47 g/mol
LogP1.60
Rot. Bonds6

About 4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one

4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one (PubChem CID 146195923) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
PubChem CID146195923
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC Name4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
SMILESCC(=O)N1CC=C(c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)CC1
InChIInChI=1S/C18H22FN5O2S/c1-13(25)22-6-4-15(5-7-22)17-3-2-16(27-17)11-23-12-21-24(18(23)26)10-14(8-19)9-20/h2-4,8,12H,5-7,9-11,20H2,1H3/b14-8+
InChIKeyBQOATDQBXORKPL-RIYZIHGNSA-N
XLogP1.60
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one (CID 146195923) is 4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one is CC(=O)N1CC=C(c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)CC1.
What is the InChIKey of 4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
The InChIKey is BQOATDQBXORKPL-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c1-13(25)22-6-4-15(5-7-22)17-3-2-16(27-17)11-23-12-21-24(18(23)26)10-14(8-19)9-20/h2-4,8,12H,5-7,9-11,20H2,1H3/b14-8+.
What are the key properties of 4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one has a molecular weight of 391.47 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).