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

C19H19FN6O2 — CID 175346069

IUPAC2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide
SMILESNC/C(=C\F)Cn1ncn(-c2cccc(-c3ccnc(CC(N)=O)c3)c2)c1=O
InChIInChI=1S/C19H19FN6O2/c20-9-13(10-21)11-26-19(28)25(12-24-26)17-3-1-2-14(7-17)15-4-5-23-16(6-15)8-18(22)27/h1-7,9,12H,8,10-11,21H2,(H2,22,27)/b13-9+
InChIKeyJMOCVBNAEFPQHH-UKTHLTGXSA-N
MW382.40 g/mol
LogP0.94
Rot. Bonds7

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

2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide (PubChem CID 175346069) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide
PubChem CID175346069
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide
SMILESNC/C(=C\F)Cn1ncn(-c2cccc(-c3ccnc(CC(N)=O)c3)c2)c1=O
InChIInChI=1S/C19H19FN6O2/c20-9-13(10-21)11-26-19(28)25(12-24-26)17-3-1-2-14(7-17)15-4-5-23-16(6-15)8-18(22)27/h1-7,9,12H,8,10-11,21H2,(H2,22,27)/b13-9+
InChIKeyJMOCVBNAEFPQHH-UKTHLTGXSA-N
XLogP0.94
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride
CID 139511102
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
5-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-1,3-dimethylpyridin-2-one;hydrochloride
CID 139510662
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride
CID 139510982
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
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-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane
CID 158820436
[(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate
CID 175064462
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
N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride
CID 139511175

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide?
The IUPAC name of 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) is 2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide is NC/C(=C\F)Cn1ncn(-c2cccc(-c3ccnc(CC(N)=O)c3)c2)c1=O.
What is the InChIKey of 2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide?
The InChIKey is JMOCVBNAEFPQHH-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H19FN6O2/c20-9-13(10-21)11-26-19(28)25(12-24-26)17-3-1-2-14(7-17)15-4-5-23-16(6-15)8-18(22)27/h1-7,9,12H,8,10-11,21H2,(H2,22,27)/b13-9+.
What are the key properties of 2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide?
2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide has a molecular weight of 382.40 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 175346069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).