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

C17H18ClFN4OS2 — CID 146195857

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccsc3)s2)c1=O
InChIInChI=1S/C17H17FN4OS2.ClH/c18-7-14(8-19)9-22-17(23)21(12-20-22)10-16-4-3-15(25-16)2-1-13-5-6-24-11-13;/h1-7,11-12H,8-10,19H2;1H/b2-1+,14-7+;
InChIKeyKISRABWYMYFBRV-JJNSZBSPSA-N
MW412.94 g/mol
LogP3.62
Rot. Bonds7

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride (PubChem CID 146195857) has the molecular formula C17H18ClFN4OS2 and a molecular weight of 412.94 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
PubChem CID146195857
Molecular FormulaC17H18ClFN4OS2
Molecular Weight412.94 g/mol
Exact Mass412.06
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccsc3)s2)c1=O
InChIInChI=1S/C17H17FN4OS2.ClH/c18-7-14(8-19)9-22-17(23)21(12-20-22)10-16-4-3-15(25-16)2-1-13-5-6-24-11-13;/h1-7,11-12H,8-10,19H2;1H/b2-1+,14-7+;
InChIKeyKISRABWYMYFBRV-JJNSZBSPSA-N
XLogP3.62
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]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-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride (CID 146195857) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]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-[(E)-2-thiophen-3-ylethenyl]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-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride is Cl.NC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccsc3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is KISRABWYMYFBRV-JJNSZBSPSA-N. The full InChI is InChI=1S/C17H17FN4OS2.ClH/c18-7-14(8-19)9-22-17(23)21(12-20-22)10-16-4-3-15(25-16)2-1-13-5-6-24-11-13;/h1-7,11-12H,8-10,19H2;1H/b2-1+,14-7+;.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 146195857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).