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

C23H22FN5O2S — CID 146195930

IUPAC5-[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
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(=O)n(Cc4ccccc4)c3)s2)c1=O
InChIInChI=1S/C23H22FN5O2S/c24-10-18(11-25)13-29-23(31)28(16-26-29)15-20-7-8-21(32-20)19-6-9-22(30)27(14-19)12-17-4-2-1-3-5-17/h1-10,14,16H,11-13,15,25H2/b18-10+
InChIKeyGOMJMXRCPPHBTI-VCHYOVAHSA-N
MW451.53 g/mol
LogP2.84
Rot. Bonds8

About 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

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 (PubChem CID 146195930) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID146195930
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name5-[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
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(=O)n(Cc4ccccc4)c3)s2)c1=O
InChIInChI=1S/C23H22FN5O2S/c24-10-18(11-25)13-29-23(31)28(16-26-29)15-20-7-8-21(32-20)19-6-9-22(30)27(14-19)12-17-4-2-1-3-5-17/h1-10,14,16H,11-13,15,25H2/b18-10+
InChIKeyGOMJMXRCPPHBTI-VCHYOVAHSA-N
XLogP2.84
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-methyl-2-thienyl)ethyl]acetamide
CID 70787372
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
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195734
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195735
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195747
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(=O)n(Cc4ccccc4)c3)s2)c1=O.
What is the InChIKey of 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?
The InChIKey is GOMJMXRCPPHBTI-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c24-10-18(11-25)13-29-23(31)28(16-26-29)15-20-7-8-21(32-20)19-6-9-22(30)27(14-19)12-17-4-2-1-3-5-17/h1-10,14,16H,11-13,15,25H2/b18-10+.
What are the key properties of 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?
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 has a molecular weight of 451.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146195930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).