2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride

C21H25ClFN7O — CID 139510790

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(N4CCNCC4)cc3)n2)c1=O
InChIInChI=1S/C21H24FN7O.ClH/c22-12-16(13-23)14-29-21(30)28(15-25-29)20-3-1-2-19(26-20)17-4-6-18(7-5-17)27-10-8-24-9-11-27;/h1-7,12,15,24H,8-11,13-14,23H2;1H/b16-12+;
InChIKeyKZXOJSXVIPEPDR-CLNHMMGSSA-N
MW445.93 g/mol
LogP1.74
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride (PubChem CID 139510790) has the molecular formula C21H25ClFN7O and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride
PubChem CID139510790
Molecular FormulaC21H25ClFN7O
Molecular Weight445.93 g/mol
Exact Mass445.18
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(N4CCNCC4)cc3)n2)c1=O
InChIInChI=1S/C21H24FN7O.ClH/c22-12-16(13-23)14-29-21(30)28(15-25-29)20-3-1-2-19(26-20)17-4-6-18(7-5-17)27-10-8-24-9-11-27;/h1-7,12,15,24H,8-11,13-14,23H2;1H/b16-12+;
InChIKeyKZXOJSXVIPEPDR-CLNHMMGSSA-N
XLogP1.74
TPSA94.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 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) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride is Cl.NC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(N4CCNCC4)cc3)n2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is KZXOJSXVIPEPDR-CLNHMMGSSA-N. The full InChI is InChI=1S/C21H24FN7O.ClH/c22-12-16(13-23)14-29-21(30)28(15-25-29)20-3-1-2-19(26-20)17-4-6-18(7-5-17)27-10-8-24-9-11-27;/h1-7,12,15,24H,8-11,13-14,23H2;1H/b16-12+;.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 445.93 g/mol, XLogP of 1.74, 6 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-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 139510790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).