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

C19H18F2N4O3S — CID 175972686

IUPACmethyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1
InChIInChI=1S/C19H18F2N4O3S/c1-28-18(26)16-6-13(21)2-4-15(16)17-5-3-14(29-17)10-24-11-23-25(19(24)27)9-12(7-20)8-22/h2-7,11H,8-10,22H2,1H3/b12-7+
InChIKeyVYKYWSPPGIMWBP-KPKJPENVSA-N
MW420.44 g/mol
LogP2.56
Rot. Bonds7

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

methyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate (PubChem CID 175972686) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate
PubChem CID175972686
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Namemethyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1
InChIInChI=1S/C19H18F2N4O3S/c1-28-18(26)16-6-13(21)2-4-15(16)17-5-3-14(29-17)10-24-11-23-25(19(24)27)9-12(7-20)8-22/h2-7,11H,8-10,22H2,1H3/b12-7+
InChIKeyVYKYWSPPGIMWBP-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate (CID 175972686) is methyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1.
What is the InChIKey of methyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate?
The InChIKey is VYKYWSPPGIMWBP-KPKJPENVSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-28-18(26)16-6-13(21)2-4-15(16)17-5-3-14(29-17)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 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate?
methyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-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 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate is sourced from PubChem (CID 175972686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).