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

C19H18F2N4O3S — CID 175972633

IUPACmethyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1F
InChIInChI=1S/C19H18F2N4O3S/c1-28-18(26)15-4-2-3-14(17(15)21)16-6-5-13(29-16)10-24-11-23-25(19(24)27)9-12(7-20)8-22/h2-7,11H,8-10,22H2,1H3/b12-7+
InChIKeyDMUKORQJDONRSA-KPKJPENVSA-N
MW420.44 g/mol
LogP2.56
Rot. Bonds7

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

methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate (PubChem CID 175972633) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate
PubChem CID175972633
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Namemethyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1F
InChIInChI=1S/C19H18F2N4O3S/c1-28-18(26)15-4-2-3-14(17(15)21)16-6-5-13(29-16)10-24-11-23-25(19(24)27)9-12(7-20)8-22/h2-7,11H,8-10,22H2,1H3/b12-7+
InChIKeyDMUKORQJDONRSA-KPKJPENVSA-N
XLogP2.56
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate with MolForge

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Related Compounds

ethyl 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate
CID 117839671
ethyl 3-[1-[6-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2-dihydro-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate
CID 117849222
methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate
CID 139510592
methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate
CID 139510772
3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 139510826
methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate
CID 139510933
methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate
CID 146195817
3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 153607762
3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid
CID 154928520
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-1,4-dihydroisochromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 161809995
methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate
CID 146195777
methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2-fluorobenzoate
CID 146195810

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate (CID 175972633) is methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate is COC(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1F.
What is the InChIKey of methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate?
The InChIKey is DMUKORQJDONRSA-KPKJPENVSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-28-18(26)15-4-2-3-14(17(15)21)16-6-5-13(29-16)10-24-11-23-25(19(24)27)9-12(7-20)8-22/h2-7,11H,8-10,22H2,1H3/b12-7+.
What are the key properties of methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate?
methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate has a molecular weight of 420.44 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 175972633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).