[(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate

C20H16FN5O3 — CID 175064462

IUPAC[(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate
SMILESNC(=O)OC/C(=C/F)Cn1ncn(-c2cccc(C#Cc3cccnc3)c2)c1=O
InChIInChI=1S/C20H16FN5O3/c21-10-17(13-29-19(22)27)12-26-20(28)25(14-24-26)18-5-1-3-15(9-18)6-7-16-4-2-8-23-11-16/h1-5,8-11,14H,12-13H2,(H2,22,27)/b17-10+
InChIKeySRDUDHIBZFMHFH-LICLKQGHSA-N
MW393.38 g/mol
LogP1.78
Rot. Bonds5

About [(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate

[(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate (PubChem CID 175064462) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is [(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate.

Molecular Properties

Compound Name[(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate
PubChem CID175064462
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Name[(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate
SMILESNC(=O)OC/C(=C/F)Cn1ncn(-c2cccc(C#Cc3cccnc3)c2)c1=O
InChIInChI=1S/C20H16FN5O3/c21-10-17(13-29-19(22)27)12-26-20(28)25(14-24-26)18-5-1-3-15(9-18)6-7-16-4-2-8-23-11-16/h1-5,8-11,14H,12-13H2,(H2,22,27)/b17-10+
InChIKeySRDUDHIBZFMHFH-LICLKQGHSA-N
XLogP1.78
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride
CID 139511102
[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175477994
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-pyridin-3-ylethynyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195698
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
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-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride
CID 139510982
[(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
CID 175477971
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-(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
tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate
CID 175064396
[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175061522

Frequently Asked Questions

What is the IUPAC name of [(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate?
The IUPAC name of [(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) is [(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate.
What is the SMILES notation for [(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate?
The canonical SMILES for [(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate is NC(=O)OC/C(=C/F)Cn1ncn(-c2cccc(C#Cc3cccnc3)c2)c1=O.
What is the InChIKey of [(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate?
The InChIKey is SRDUDHIBZFMHFH-LICLKQGHSA-N. The full InChI is InChI=1S/C20H16FN5O3/c21-10-17(13-29-19(22)27)12-26-20(28)25(14-24-26)18-5-1-3-15(9-18)6-7-16-4-2-8-23-11-16/h1-5,8-11,14H,12-13H2,(H2,22,27)/b17-10+.
What are the key properties of [(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate?
[(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate has a molecular weight of 393.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-fluoro-2-[[5-oxo-4-[3-(2-pyridin-3-ylethynyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate is sourced from PubChem (CID 175064462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).