2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one

C19H20FN5O3S — CID 139510865

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one
SMILESCc1cc(-c2ccc(S(C)(=O)=O)cc2)cnc1-n1cnn(C/C(=C/F)CN)c1=O
InChIInChI=1S/C19H20FN5O3S/c1-13-7-16(15-3-5-17(6-4-15)29(2,27)28)10-22-18(13)24-12-23-25(19(24)26)11-14(8-20)9-21/h3-8,10,12H,9,11,21H2,1-2H3/b14-8+
InChIKeyZDKIYEZCSZASST-RIYZIHGNSA-N
MW417.47 g/mol
LogP1.62
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one (PubChem CID 139510865) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one
PubChem CID139510865
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one
SMILESCc1cc(-c2ccc(S(C)(=O)=O)cc2)cnc1-n1cnn(C/C(=C/F)CN)c1=O
InChIInChI=1S/C19H20FN5O3S/c1-13-7-16(15-3-5-17(6-4-15)29(2,27)28)10-22-18(13)24-12-23-25(19(24)26)11-14(8-20)9-21/h3-8,10,12H,9,11,21H2,1-2H3/b14-8+
InChIKeyZDKIYEZCSZASST-RIYZIHGNSA-N
XLogP1.62
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one (CID 139510865) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one is Cc1cc(-c2ccc(S(C)(=O)=O)cc2)cnc1-n1cnn(C/C(=C/F)CN)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one?
The InChIKey is ZDKIYEZCSZASST-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-13-7-16(15-3-5-17(6-4-15)29(2,27)28)10-22-18(13)24-12-23-25(19(24)26)11-14(8-20)9-21/h3-8,10,12H,9,11,21H2,1-2H3/b14-8+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one has a molecular weight of 417.47 g/mol, XLogP of 1.62, 6 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-[3-methyl-5-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).