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

C21H25FN6OS — CID 146195938

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(N4CCNCC4)cc3)s2)c1=O
InChIInChI=1S/C21H25FN6OS/c22-11-16(12-23)13-28-21(29)27(15-25-28)14-19-5-6-20(30-19)17-1-3-18(4-2-17)26-9-7-24-8-10-26/h1-6,11,15,24H,7-10,12-14,23H2/b16-11+
InChIKeyYJSVMNODRVLUEY-LFIBNONCSA-N
MW428.54 g/mol
LogP2.04
Rot. Bonds7

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195938) has the molecular formula C21H25FN6OS and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195938
Molecular FormulaC21H25FN6OS
Molecular Weight428.54 g/mol
Exact Mass428.18
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(N4CCNCC4)cc3)s2)c1=O
InChIInChI=1S/C21H25FN6OS/c22-11-16(12-23)13-28-21(29)27(15-25-28)14-19-5-6-20(30-19)17-1-3-18(4-2-17)26-9-7-24-8-10-26/h1-6,11,15,24H,7-10,12-14,23H2/b16-11+
InChIKeyYJSVMNODRVLUEY-LFIBNONCSA-N
XLogP2.04
TPSA81.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 146195916
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(6-methylsulfanyl-3-pyridinyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195860
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 159077746
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride
CID 139510790
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195898
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195854
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195697
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-[5-[6-(dimethylamino)-3-pyridinyl]thiophen-2-yl]ethyl]-1,2,4-triazol-3-one
CID 139510692
methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate;hydrochloride
CID 175972632
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195959
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195972
2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride
CID 175972801

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195938) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(N4CCNCC4)cc3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is YJSVMNODRVLUEY-LFIBNONCSA-N. The full InChI is InChI=1S/C21H25FN6OS/c22-11-16(12-23)13-28-21(29)27(15-25-28)14-19-5-6-20(30-19)17-1-3-18(4-2-17)26-9-7-24-8-10-26/h1-6,11,15,24H,7-10,12-14,23H2/b16-11+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 428.54 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).