2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one

C18H19FN4O3S2 — CID 139510740

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2cscc2Cn2cnn(C/C(=C/F)CN)c2=O)cc1
InChIInChI=1S/C18H19FN4O3S2/c1-28(25,26)16-4-2-14(3-5-16)17-11-27-10-15(17)9-22-12-21-23(18(22)24)8-13(6-19)7-20/h2-6,10-12H,7-9,20H2,1H3/b13-6+
InChIKeyQJVHBUPBHNOUPM-AWNIVKPZSA-N
MW422.51 g/mol
LogP2.04
Rot. Bonds7

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 139510740) has the molecular formula C18H19FN4O3S2 and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one
PubChem CID139510740
Molecular FormulaC18H19FN4O3S2
Molecular Weight422.51 g/mol
Exact Mass422.09
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2cscc2Cn2cnn(C/C(=C/F)CN)c2=O)cc1
InChIInChI=1S/C18H19FN4O3S2/c1-28(25,26)16-4-2-14(3-5-16)17-11-27-10-15(17)9-22-12-21-23(18(22)24)8-13(6-19)7-20/h2-6,10-12H,7-9,20H2,1H3/b13-6+
InChIKeyQJVHBUPBHNOUPM-AWNIVKPZSA-N
XLogP2.04
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one
CID 146195833
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
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
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-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928497
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
7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 146195916
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195898
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-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195854
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one (CID 139510740) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one is CS(=O)(=O)c1ccc(-c2cscc2Cn2cnn(C/C(=C/F)CN)c2=O)cc1.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is QJVHBUPBHNOUPM-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H19FN4O3S2/c1-28(25,26)16-4-2-14(3-5-16)17-11-27-10-15(17)9-22-12-21-23(18(22)24)8-13(6-19)7-20/h2-6,10-12H,7-9,20H2,1H3/b13-6+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 422.51 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).