2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one

C20H20FN7O — CID 139510813

IUPAC2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C/F)Cn1ncn(C2(c3ncn[nH]3)C=CC=C(c3ccccc3)C2)c1=O
InChIInChI=1S/C20H20FN7O/c21-10-15(11-22)12-28-19(29)27(14-25-28)20(18-23-13-24-26-18)8-4-7-17(9-20)16-5-2-1-3-6-16/h1-8,10,13-14H,9,11-12,22H2,(H,23,24,26)/b15-10-
InChIKeyNUKYEJONYODMRN-GDNBJRDFSA-N
MW393.43 g/mol
LogP1.76
Rot. Bonds6

About 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one

2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one (PubChem CID 139510813) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one
PubChem CID139510813
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C/F)Cn1ncn(C2(c3ncn[nH]3)C=CC=C(c3ccccc3)C2)c1=O
InChIInChI=1S/C20H20FN7O/c21-10-15(11-22)12-28-19(29)27(14-25-28)20(18-23-13-24-26-18)8-4-7-17(9-20)16-5-2-1-3-6-16/h1-8,10,13-14H,9,11-12,22H2,(H,23,24,26)/b15-10-
InChIKeyNUKYEJONYODMRN-GDNBJRDFSA-N
XLogP1.76
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-(4-Fluorophenyl)cyclopentyl]methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53503984
1-[4-(3-Fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71990050
3-[[1-(4-Fluorophenyl)cyclopentyl]methyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71868536
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2S)-1-(3-fluorophenyl)propan-2-yl]urea
CID 96109710
N-{[1-(2-Fluorophenyl)cyclopentyl]methyl}-4-(4H-1,2,4-triazol-3-YL)piperidine-1-carboxamide
CID 122571908
1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 164625872
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one
CID 139511063
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one
CID 139511422
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 153607879
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 154597498
N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide
CID 154931581
[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636386

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one (CID 139510813) is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one is NC/C(=C/F)Cn1ncn(C2(c3ncn[nH]3)C=CC=C(c3ccccc3)C2)c1=O.
What is the InChIKey of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one?
The InChIKey is NUKYEJONYODMRN-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H20FN7O/c21-10-15(11-22)12-28-19(29)27(14-25-28)20(18-23-13-24-26-18)8-4-7-17(9-20)16-5-2-1-3-6-16/h1-8,10,13-14H,9,11-12,22H2,(H,23,24,26)/b15-10-.
What are the key properties of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one?
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one has a molecular weight of 393.43 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).