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

C14H19ClFN5O2S — CID 155561434

IUPAC4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(-c2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIInChI=1S/C14H18FN5O2S.ClH/c1-19(2)23(21,22)13-5-3-11(4-6-13)14-10-20(18-17-14)9-12(15)7-8-16;/h3-7,10H,8-9,16H2,1-2H3;1H/b12-7-;
InChIKeyQWPDVHLKZSSCAQ-OZLKFZLXSA-N
MW375.86 g/mol
LogP1.43
Rot. Bonds6

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

4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 155561434) has the molecular formula C14H19ClFN5O2S and a molecular weight of 375.86 g/mol. Its IUPAC name is 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID155561434
Molecular FormulaC14H19ClFN5O2S
Molecular Weight375.86 g/mol
Exact Mass375.09
IUPAC Name4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(-c2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIInChI=1S/C14H18FN5O2S.ClH/c1-19(2)23(21,22)13-5-3-11(4-6-13)14-10-20(18-17-14)9-12(15)7-8-16;/h3-7,10H,8-9,16H2,1-2H3;1H/b12-7-;
InChIKeyQWPDVHLKZSSCAQ-OZLKFZLXSA-N
XLogP1.43
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.43
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]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 155561434) is 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is CN(C)S(=O)(=O)c1ccc(-c2cn(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]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is QWPDVHLKZSSCAQ-OZLKFZLXSA-N. The full InChI is InChI=1S/C14H18FN5O2S.ClH/c1-19(2)23(21,22)13-5-3-11(4-6-13)14-10-20(18-17-14)9-12(15)7-8-16;/h3-7,10H,8-9,16H2,1-2H3;1H/b12-7-;.
What are the key properties of 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 375.86 g/mol, XLogP of 1.43, 6 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]-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 155561434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).