[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate

C20H20FN5O4S — CID 175061522

IUPAC[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
SMILESCC(=O)Nc1ccc(-c2ccc(Cn3cnn(C/C(=C/F)COC(N)=O)c3=O)s2)cc1
InChIInChI=1S/C20H20FN5O4S/c1-13(27)24-16-4-2-15(3-5-16)18-7-6-17(31-18)10-25-12-23-26(20(25)29)9-14(8-21)11-30-19(22)28/h2-8,12H,9-11H2,1H3,(H2,22,28)(H,24,27)/b14-8-
InChIKeyGYVKXUNMPZJNLY-ZSOIEALJSA-N
MW445.48 g/mol
LogP2.73
Rot. Bonds8

About [(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate

[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate (PubChem CID 175061522) has the molecular formula C20H20FN5O4S and a molecular weight of 445.48 g/mol. Its IUPAC name is [(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate.

Molecular Properties

Compound Name[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
PubChem CID175061522
Molecular FormulaC20H20FN5O4S
Molecular Weight445.48 g/mol
Exact Mass445.12
IUPAC Name[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
SMILESCC(=O)Nc1ccc(-c2ccc(Cn3cnn(C/C(=C/F)COC(N)=O)c3=O)s2)cc1
InChIInChI=1S/C20H20FN5O4S/c1-13(27)24-16-4-2-15(3-5-16)18-7-6-17(31-18)10-25-12-23-26(20(25)29)9-14(8-21)11-30-19(22)28/h2-8,12H,9-11H2,1H3,(H2,22,28)(H,24,27)/b14-8-
InChIKeyGYVKXUNMPZJNLY-ZSOIEALJSA-N
XLogP2.73
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate
CID 175060926
4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide
CID 146195907
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
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(6-methylsulfanyl-3-pyridinyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195860
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195910
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195938
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195719
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 159077746
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195736
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 159015097
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-[5-[6-(dimethylamino)-3-pyridinyl]thiophen-2-yl]ethyl]-1,2,4-triazol-3-one
CID 139510692
7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one
CID 139513147

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
The IUPAC name of [(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) is [(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate.
What is the SMILES notation for [(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
The canonical SMILES for [(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate is CC(=O)Nc1ccc(-c2ccc(Cn3cnn(C/C(=C/F)COC(N)=O)c3=O)s2)cc1.
What is the InChIKey of [(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
The InChIKey is GYVKXUNMPZJNLY-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H20FN5O4S/c1-13(27)24-16-4-2-15(3-5-16)18-7-6-17(31-18)10-25-12-23-26(20(25)29)9-14(8-21)11-30-19(22)28/h2-8,12H,9-11H2,1H3,(H2,22,28)(H,24,27)/b14-8-.
What are the key properties of [(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate has a molecular weight of 445.48 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate is sourced from PubChem (CID 175061522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).