2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one

C12H15FN4OS — CID 160816820

IUPAC2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(Cn2cnn(CC(=CF)CN)c2=O)s1
InChIInChI=1S/C12H15FN4OS/c1-9-2-3-11(19-9)7-16-8-15-17(12(16)18)6-10(4-13)5-14/h2-4,8H,5-7,14H2,1H3
InChIKeySEZYFJCAWJYWKT-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.28
Rot. Bonds5

About 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one

2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one (PubChem CID 160816820) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one
PubChem CID160816820
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(Cn2cnn(CC(=CF)CN)c2=O)s1
InChIInChI=1S/C12H15FN4OS/c1-9-2-3-11(19-9)7-16-8-15-17(12(16)18)6-10(4-13)5-14/h2-4,8H,5-7,14H2,1H3
InChIKeySEZYFJCAWJYWKT-UHFFFAOYSA-N
XLogP1.28
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one (CID 160816820) is 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one is Cc1ccc(Cn2cnn(CC(=CF)CN)c2=O)s1.
What is the InChIKey of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one?
The InChIKey is SEZYFJCAWJYWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-9-2-3-11(19-9)7-16-8-15-17(12(16)18)6-10(4-13)5-14/h2-4,8H,5-7,14H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one?
2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one has a molecular weight of 282.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 160816820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).