(Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride

C14H18ClFN4O3S — CID 155516293

IUPAC(Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride
SMILESCS(=O)(=O)c1cccc(OCc2cn(C/C(F)=C/CN)nn2)c1.Cl
InChIInChI=1S/C14H17FN4O3S.ClH/c1-23(20,21)14-4-2-3-13(7-14)22-10-12-9-19(18-17-12)8-11(15)5-6-16;/h2-5,7,9H,6,8,10,16H2,1H3;1H/b11-5-;
InChIKeyZWFLRYYJSKROFT-JIBDQCPFSA-N
MW376.84 g/mol
LogP1.49
Rot. Bonds7

About (Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride

(Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride (PubChem CID 155516293) has the molecular formula C14H18ClFN4O3S and a molecular weight of 376.84 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride
PubChem CID155516293
Molecular FormulaC14H18ClFN4O3S
Molecular Weight376.84 g/mol
Exact Mass376.08
IUPAC Name(Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride
SMILESCS(=O)(=O)c1cccc(OCc2cn(C/C(F)=C/CN)nn2)c1.Cl
InChIInChI=1S/C14H17FN4O3S.ClH/c1-23(20,21)14-4-2-3-13(7-14)22-10-12-9-19(18-17-12)8-11(15)5-6-16;/h2-5,7,9H,6,8,10,16H2,1H3;1H/b11-5-;
InChIKeyZWFLRYYJSKROFT-JIBDQCPFSA-N
XLogP1.49
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride?
The IUPAC name of (Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride (CID 155516293) is (Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride.
What is the SMILES notation for (Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride?
The canonical SMILES for (Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride is CS(=O)(=O)c1cccc(OCc2cn(C/C(F)=C/CN)nn2)c1.Cl.
What is the InChIKey of (Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride?
The InChIKey is ZWFLRYYJSKROFT-JIBDQCPFSA-N. The full InChI is InChI=1S/C14H17FN4O3S.ClH/c1-23(20,21)14-4-2-3-13(7-14)22-10-12-9-19(18-17-12)8-11(15)5-6-16;/h2-5,7,9H,6,8,10,16H2,1H3;1H/b11-5-;.
What are the key properties of (Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride?
(Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride has a molecular weight of 376.84 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]but-2-en-1-amine;hydrochloride is sourced from PubChem (CID 155516293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).