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

C18H18FN5O3S — CID 139510922

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2ccnc(-n3cnn(C/C(=C/F)CN)c3=O)c2)cc1
InChIInChI=1S/C18H18FN5O3S/c1-28(26,27)16-4-2-14(3-5-16)15-6-7-21-17(8-15)23-12-22-24(18(23)25)11-13(9-19)10-20/h2-9,12H,10-11,20H2,1H3/b13-9+
InChIKeyAXFZXTMTUBTMTR-UKTHLTGXSA-N
MW403.44 g/mol
LogP1.31
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one (PubChem CID 139510922) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one
PubChem CID139510922
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2ccnc(-n3cnn(C/C(=C/F)CN)c3=O)c2)cc1
InChIInChI=1S/C18H18FN5O3S/c1-28(26,27)16-4-2-14(3-5-16)15-6-7-21-17(8-15)23-12-22-24(18(23)25)11-13(9-19)10-20/h2-9,12H,10-11,20H2,1H3/b13-9+
InChIKeyAXFZXTMTUBTMTR-UKTHLTGXSA-N
XLogP1.31
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.31
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-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one (CID 139510922) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[4-(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-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one is CS(=O)(=O)c1ccc(-c2ccnc(-n3cnn(C/C(=C/F)CN)c3=O)c2)cc1.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one?
The InChIKey is AXFZXTMTUBTMTR-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-28(26,27)16-4-2-14(3-5-16)15-6-7-21-17(8-15)23-12-22-24(18(23)25)11-13(9-19)10-20/h2-9,12H,10-11,20H2,1H3/b13-9+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one has a molecular weight of 403.44 g/mol, XLogP of 1.31, 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-[4-(4-methylsulfonylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).