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

C19H18F2N4O3S — CID 166044467

IUPAC2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC(CN)=C(F)F)c(=O)n1Cc1ccc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C19H18F2N4O3S/c1-11-23-25(8-13(7-22)18(20)21)19(26)24(11)9-14-3-5-17(29-14)12-2-4-15-16(6-12)28-10-27-15/h2-6H,7-10,22H2,1H3
InChIKeyWXSMLGBJCQAVMY-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.97
Rot. Bonds6

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

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 166044467) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID166044467
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC(CN)=C(F)F)c(=O)n1Cc1ccc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C19H18F2N4O3S/c1-11-23-25(8-13(7-22)18(20)21)19(26)24(11)9-14-3-5-17(29-14)12-2-4-15-16(6-12)28-10-27-15/h2-6H,7-10,22H2,1H3
InChIKeyWXSMLGBJCQAVMY-UHFFFAOYSA-N
XLogP2.97
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 174211128
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 158566880
7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
CID 154983520
6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one
CID 166044489
6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
CID 154983600
tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153444128
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195898
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195854
6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 159718684
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 159077746
5-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-ethylthiophene-2-carboxamide
CID 46082734
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
CID 55372223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one (CID 166044467) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one is Cc1nn(CC(CN)=C(F)F)c(=O)n1Cc1ccc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is WXSMLGBJCQAVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-11-23-25(8-13(7-22)18(20)21)19(26)24(11)9-14-3-5-17(29-14)12-2-4-15-16(6-12)28-10-27-15/h2-6H,7-10,22H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one?
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 420.44 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 166044467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).