4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride

C16H21ClFN5O2 — CID 155555837

IUPAC4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIInChI=1S/C16H20FN5O2.ClH/c1-21(2)16(23)12-3-5-15(6-4-12)24-11-14-10-22(20-19-14)9-13(17)7-8-18;/h3-7,10H,8-9,11,18H2,1-2H3;1H/b13-7-;
InChIKeyNJROUZHHCFLWCX-QCCGTXRUSA-N
MW369.83 g/mol
LogP1.79
Rot. Bonds7

About 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride

4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride (PubChem CID 155555837) has the molecular formula C16H21ClFN5O2 and a molecular weight of 369.83 g/mol. Its IUPAC name is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride
PubChem CID155555837
Molecular FormulaC16H21ClFN5O2
Molecular Weight369.83 g/mol
Exact Mass369.14
IUPAC Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIInChI=1S/C16H20FN5O2.ClH/c1-21(2)16(23)12-3-5-15(6-4-12)24-11-14-10-22(20-19-14)9-13(17)7-8-18;/h3-7,10H,8-9,11,18H2,1-2H3;1H/b13-7-;
InChIKeyNJROUZHHCFLWCX-QCCGTXRUSA-N
XLogP1.79
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride?
The IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride (CID 155555837) is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride?
The canonical SMILES for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride is CN(C)C(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl.
What is the InChIKey of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is NJROUZHHCFLWCX-QCCGTXRUSA-N. The full InChI is InChI=1S/C16H20FN5O2.ClH/c1-21(2)16(23)12-3-5-15(6-4-12)24-11-14-10-22(20-19-14)9-13(17)7-8-18;/h3-7,10H,8-9,11,18H2,1-2H3;1H/b13-7-;.
What are the key properties of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride?
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 369.83 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 155555837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).