3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one

C17H18FN5O2S — CID 175972790

IUPAC3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one
SMILESCn1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1=O
InChIInChI=1S/C17H18FN5O2S/c1-21-6-2-3-14(16(21)24)15-5-4-13(26-15)10-22-11-20-23(17(22)25)9-12(7-18)8-19/h2-7,11H,8-10,19H2,1H3/b12-7+
InChIKeyRTTGNGFCYWKNHM-KPKJPENVSA-N
MW375.43 g/mol
LogP1.33
Rot. Bonds6

About 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one

3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one (PubChem CID 175972790) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one
PubChem CID175972790
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one
SMILESCn1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1=O
InChIInChI=1S/C17H18FN5O2S/c1-21-6-2-3-14(16(21)24)15-5-4-13(26-15)10-22-11-20-23(17(22)25)9-12(7-18)8-19/h2-7,11H,8-10,19H2,1H3/b12-7+
InChIKeyRTTGNGFCYWKNHM-KPKJPENVSA-N
XLogP1.33
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one with MolForge

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Related Compounds

4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
CID 139510654
4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
CID 139510698
3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 139510826
4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide
CID 139510852
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one
CID 139510883
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
CID 139511236
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-cyclopropylpyridin-2-one
CID 139513140
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one
CID 139513797
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one
CID 146195895
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
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-benzylpyridin-2-one
CID 146195930
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146196021

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one (CID 175972790) is 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one is Cn1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1=O.
What is the InChIKey of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one?
The InChIKey is RTTGNGFCYWKNHM-KPKJPENVSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-21-6-2-3-14(16(21)24)15-5-4-13(26-15)10-22-11-20-23(17(22)25)9-12(7-18)8-19/h2-7,11H,8-10,19H2,1H3/b12-7+.
What are the key properties of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one?
3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one has a molecular weight of 375.43 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 175972790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).