2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride

C23H22ClFN6O2 — CID 139510757

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(-c4noc(C5CC5)n4)cc3)c2)c1=O
InChIInChI=1S/C23H21FN6O2.ClH/c24-11-15(12-25)13-30-23(31)29(14-26-30)20-3-1-2-19(10-20)16-4-6-17(7-5-16)21-27-22(32-28-21)18-8-9-18;/h1-7,10-11,14,18H,8-9,12-13,25H2;1H/b15-11+;
InChIKeyOLZVIABWJBCGDQ-KRWCAOSLSA-N
MW468.92 g/mol
LogP3.86
Rot. Bonds7

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride (PubChem CID 139510757) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride
PubChem CID139510757
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(-c4noc(C5CC5)n4)cc3)c2)c1=O
InChIInChI=1S/C23H21FN6O2.ClH/c24-11-15(12-25)13-30-23(31)29(14-26-30)20-3-1-2-19(10-20)16-4-6-17(7-5-16)21-27-22(32-28-21)18-8-9-18;/h1-7,10-11,14,18H,8-9,12-13,25H2;1H/b15-11+;
InChIKeyOLZVIABWJBCGDQ-KRWCAOSLSA-N
XLogP3.86
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139510758
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride
CID 139510743
N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride
CID 139512867
(E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162314553
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one
CID 139511041
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane
CID 158820436
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;methane
CID 158652670
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one
CID 139513098
1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea
CID 167977129
[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 79526044
[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 56770532
1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]ethane-1,2-diamine
CID 146425401

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride (CID 139510757) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride is Cl.NC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(-c4noc(C5CC5)n4)cc3)c2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is OLZVIABWJBCGDQ-KRWCAOSLSA-N. The full InChI is InChI=1S/C23H21FN6O2.ClH/c24-11-15(12-25)13-30-23(31)29(14-26-30)20-3-1-2-19(10-20)16-4-6-17(7-5-16)21-27-22(32-28-21)18-8-9-18;/h1-7,10-11,14,18H,8-9,12-13,25H2;1H/b15-11+;.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 468.92 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 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-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 139510757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).