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;hydrochloride

C19H19ClF2N4O3S — CID 175972632

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;hydrochloride
SMILESCOC(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1F.Cl
InChIInChI=1S/C19H18F2N4O3S.ClH/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;1H/b12-7+;
InChIKeyJWSGVNIQOOTWIW-RRAJOLSVSA-N
MW456.90 g/mol
LogP2.98
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;hydrochloride

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;hydrochloride (PubChem CID 175972632) has the molecular formula C19H19ClF2N4O3S and a molecular weight of 456.90 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;hydrochloride.

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;hydrochloride
PubChem CID175972632
Molecular FormulaC19H19ClF2N4O3S
Molecular Weight456.90 g/mol
Exact Mass456.08
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;hydrochloride
SMILESCOC(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1F.Cl
InChIInChI=1S/C19H18F2N4O3S.ClH/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;1H/b12-7+;
InChIKeyJWSGVNIQOOTWIW-RRAJOLSVSA-N
XLogP2.98
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 52.98
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;hydrochloride with MolForge

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 159015097
N-[3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 139510935
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(6-methylsulfanyl-3-pyridinyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195860
4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide
CID 146195907
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195910
[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175061522
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195719
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195736
7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one
CID 139513147
3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one;hydrochloride
CID 175972667
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one
CID 175062329
6-[5-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]ethyl]thiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 139512934

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;hydrochloride?
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;hydrochloride (CID 175972632) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is COC(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1F.Cl.
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;hydrochloride?
The InChIKey is JWSGVNIQOOTWIW-RRAJOLSVSA-N. The full InChI is InChI=1S/C19H18F2N4O3S.ClH/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;1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 456.90 g/mol, XLogP of 2.98, 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;hydrochloride is sourced from PubChem (CID 175972632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).