2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride

C17H16ClFN6OS2 — CID 146195736

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(Cc2ccc(-c3cnc4scnc4c3)s2)c1=O
InChIInChI=1S/C17H15FN6OS2.ClH/c18-4-11(5-19)7-24-17(25)23(9-22-24)8-13-1-2-15(27-13)12-3-14-16(20-6-12)26-10-21-14;/h1-4,6,9-10H,5,7-8,19H2;1H/b11-4+;
InChIKeySLGDGLJADZFAPY-SODSUQDMSA-N
MW438.94 g/mol
LogP3.06
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride (PubChem CID 146195736) has the molecular formula C17H16ClFN6OS2 and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
PubChem CID146195736
Molecular FormulaC17H16ClFN6OS2
Molecular Weight438.94 g/mol
Exact Mass438.05
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(Cc2ccc(-c3cnc4scnc4c3)s2)c1=O
InChIInChI=1S/C17H15FN6OS2.ClH/c18-4-11(5-19)7-24-17(25)23(9-22-24)8-13-1-2-15(27-13)12-3-14-16(20-6-12)26-10-21-14;/h1-4,6,9-10H,5,7-8,19H2;1H/b11-4+;
InChIKeySLGDGLJADZFAPY-SODSUQDMSA-N
XLogP3.06
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride with MolForge

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195910
7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one
CID 139513147
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
4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide
CID 146195907
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-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195938
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
N-[3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 139510935
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195719
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride (CID 146195736) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride is Cl.NC/C(=C\F)Cn1ncn(Cc2ccc(-c3cnc4scnc4c3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is SLGDGLJADZFAPY-SODSUQDMSA-N. The full InChI is InChI=1S/C17H15FN6OS2.ClH/c18-4-11(5-19)7-24-17(25)23(9-22-24)8-13-1-2-15(27-13)12-3-14-16(20-6-12)26-10-21-14;/h1-4,6,9-10H,5,7-8,19H2;1H/b11-4+;.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 438.94 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 146195736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).