N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride

C19H20ClFN6O2 — CID 139512867

IUPACN-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride
SMILESCC(=O)Nc1cc(-c2cccc(-n3cnn(C/C(=C\F)CN)c3=O)c2)ccn1.Cl
InChIInChI=1S/C19H19FN6O2.ClH/c1-13(27)24-18-8-16(5-6-22-18)15-3-2-4-17(7-15)25-12-23-26(19(25)28)11-14(9-20)10-21;/h2-9,12H,10-11,21H2,1H3,(H,22,24,27);1H/b14-9-;
InChIKeyAETWAPCEXURAAK-WQRRWHLMSA-N
MW418.86 g/mol
LogP2.29
Rot. Bonds6

About N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride

N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride (PubChem CID 139512867) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride
PubChem CID139512867
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC NameN-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride
SMILESCC(=O)Nc1cc(-c2cccc(-n3cnn(C/C(=C\F)CN)c3=O)c2)ccn1.Cl
InChIInChI=1S/C19H19FN6O2.ClH/c1-13(27)24-18-8-16(5-6-22-18)15-3-2-4-17(7-15)25-12-23-26(19(25)28)11-14(9-20)10-21;/h2-9,12H,10-11,21H2,1H3,(H,22,24,27);1H/b14-9-;
InChIKeyAETWAPCEXURAAK-WQRRWHLMSA-N
XLogP2.29
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide
CID 139510684
2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide
CID 175346069
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139510869
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
tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437924
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one
CID 139513098
[2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 154983301
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
[(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139513004
[(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139511043
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid)
CID 154928571

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride?
The IUPAC name of 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) is N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride is CC(=O)Nc1cc(-c2cccc(-n3cnn(C/C(=C\F)CN)c3=O)c2)ccn1.Cl.
What is the InChIKey of N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride?
The InChIKey is AETWAPCEXURAAK-WQRRWHLMSA-N. The full InChI is InChI=1S/C19H19FN6O2.ClH/c1-13(27)24-18-8-16(5-6-22-18)15-3-2-4-17(7-15)25-12-23-26(19(25)28)11-14(9-20)10-21;/h2-9,12H,10-11,21H2,1H3,(H,22,24,27);1H/b14-9-;.
What are the key properties of N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride?
N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride has a molecular weight of 418.86 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride is sourced from PubChem (CID 139512867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).