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

C18H17FN4O3S — CID 146195957

IUPAC2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc4c(c3)OCO4)s2)c1=O
InChIInChI=1S/C18H17FN4O3S/c19-6-12(7-20)8-23-18(24)22(10-21-23)9-14-2-4-17(27-14)13-1-3-15-16(5-13)26-11-25-15/h1-6,10H,7-9,11,20H2/b12-6-
InChIKeyOXJVSAGDTFXVTM-SDQBBNPISA-N
MW388.42 g/mol
LogP2.36
Rot. Bonds6

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

2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195957) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195957
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc4c(c3)OCO4)s2)c1=O
InChIInChI=1S/C18H17FN4O3S/c19-6-12(7-20)8-23-18(24)22(10-21-23)9-14-2-4-17(27-14)13-1-3-15-16(5-13)26-11-25-15/h1-6,10H,7-9,11,20H2/b12-6-
InChIKeyOXJVSAGDTFXVTM-SDQBBNPISA-N
XLogP2.36
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195957) is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc4c(c3)OCO4)s2)c1=O.
What is the InChIKey of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is OXJVSAGDTFXVTM-SDQBBNPISA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-6-12(7-20)8-23-18(24)22(10-21-23)9-14-2-4-17(27-14)13-1-3-15-16(5-13)26-11-25-15/h1-6,10H,7-9,11,20H2/b12-6-.
What are the key properties of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 388.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).