2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride

C19H19ClFN5OS — CID 159015097

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(Cc2ccc(-c3c[nH]c4ccccc34)s2)c1=O
InChIInChI=1S/C19H18FN5OS.ClH/c20-7-13(8-21)10-25-19(26)24(12-23-25)11-14-5-6-18(27-14)16-9-22-17-4-2-1-3-15(16)17;/h1-7,9,12,22H,8,10-11,21H2;1H/b13-7+;
InChIKeySXACWXUGFGUEDQ-FTPOTTDRSA-N
MW419.91 g/mol
LogP3.54
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride (PubChem CID 159015097) has the molecular formula C19H19ClFN5OS and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-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-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
PubChem CID159015097
Molecular FormulaC19H19ClFN5OS
Molecular Weight419.91 g/mol
Exact Mass419.10
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(Cc2ccc(-c3c[nH]c4ccccc34)s2)c1=O
InChIInChI=1S/C19H18FN5OS.ClH/c20-7-13(8-21)10-25-19(26)24(12-23-25)11-14-5-6-18(27-14)16-9-22-17-4-2-1-3-15(16)17;/h1-7,9,12,22H,8,10-11,21H2;1H/b13-7+;
InChIKeySXACWXUGFGUEDQ-FTPOTTDRSA-N
XLogP3.54
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-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-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride (CID 159015097) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-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-(1H-indol-3-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-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride is Cl.NC/C(=C\F)Cn1ncn(Cc2ccc(-c3c[nH]c4ccccc34)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is SXACWXUGFGUEDQ-FTPOTTDRSA-N. The full InChI is InChI=1S/C19H18FN5OS.ClH/c20-7-13(8-21)10-25-19(26)24(12-23-25)11-14-5-6-18(27-14)16-9-22-17-4-2-1-3-15(16)17;/h1-7,9,12,22H,8,10-11,21H2;1H/b13-7+;.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 159015097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).