(Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride

C17H24ClFN4O — CID 155527512

IUPAC(Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride
SMILESCC(C)(C)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIInChI=1S/C17H23FN4O.ClH/c1-17(2,3)13-4-6-16(7-5-13)23-12-15-11-22(21-20-15)10-14(18)8-9-19;/h4-8,11H,9-10,12,19H2,1-3H3;1H/b14-8-;
InChIKeyJGNRGQVDLQXADT-ZXDBEMHSSA-N
MW354.86 g/mol
LogP3.39
Rot. Bonds6

About (Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride

(Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride (PubChem CID 155527512) has the molecular formula C17H24ClFN4O and a molecular weight of 354.86 g/mol. Its IUPAC name is (Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride
PubChem CID155527512
Molecular FormulaC17H24ClFN4O
Molecular Weight354.86 g/mol
Exact Mass354.16
IUPAC Name(Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride
SMILESCC(C)(C)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIInChI=1S/C17H23FN4O.ClH/c1-17(2,3)13-4-6-16(7-5-13)23-12-15-11-22(21-20-15)10-14(18)8-9-19;/h4-8,11H,9-10,12,19H2,1-3H3;1H/b14-8-;
InChIKeyJGNRGQVDLQXADT-ZXDBEMHSSA-N
XLogP3.39
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride?
The IUPAC name of (Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride (CID 155527512) is (Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride.
What is the SMILES notation for (Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride?
The canonical SMILES for (Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride is CC(C)(C)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl.
What is the InChIKey of (Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride?
The InChIKey is JGNRGQVDLQXADT-ZXDBEMHSSA-N. The full InChI is InChI=1S/C17H23FN4O.ClH/c1-17(2,3)13-4-6-16(7-5-13)23-12-15-11-22(21-20-15)10-14(18)8-9-19;/h4-8,11H,9-10,12,19H2,1-3H3;1H/b14-8-;.
What are the key properties of (Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride?
(Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride has a molecular weight of 354.86 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(4-tert-butylphenoxy)methyl]triazol-1-yl]-3-fluorobut-2-en-1-amine;hydrochloride is sourced from PubChem (CID 155527512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).