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

C18H17FN4O3S — CID 139510775

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2cscc2-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C18H17FN4O3S/c19-4-12(5-20)6-23-18(24)22(10-21-23)7-14-8-27-9-15(14)13-1-2-16-17(3-13)26-11-25-16/h1-4,8-10H,5-7,11,20H2/b12-4+
InChIKeyURYKWPRFNPKKNL-UUILKARUSA-N
MW388.42 g/mol
LogP2.36
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 139510775) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one
PubChem CID139510775
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2cscc2-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C18H17FN4O3S/c19-4-12(5-20)6-23-18(24)22(10-21-23)7-14-8-27-9-15(14)13-1-2-16-17(3-13)26-11-25-16/h1-4,8-10H,5-7,11,20H2/b12-4+
InChIKeyURYKWPRFNPKKNL-UUILKARUSA-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-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one (CID 139510775) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2cscc2-c2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is URYKWPRFNPKKNL-UUILKARUSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-4-12(5-20)6-23-18(24)22(10-21-23)7-14-8-27-9-15(14)13-1-2-16-17(3-13)26-11-25-16/h1-4,8-10H,5-7,11,20H2/b12-4+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-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-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).