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

C13H16ClFN4O — CID 155515216

IUPAC(Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride
SMILESCl.NC/C=C(\F)Cn1cc(COc2ccccc2)nn1
InChIInChI=1S/C13H15FN4O.ClH/c14-11(6-7-15)8-18-9-12(16-17-18)10-19-13-4-2-1-3-5-13;/h1-6,9H,7-8,10,15H2;1H/b11-6-;
InChIKeyLMWHSMJHTIAJFX-AVHZNCSWSA-N
MW298.75 g/mol
LogP2.09
Rot. Bonds6

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

(Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride (PubChem CID 155515216) has the molecular formula C13H16ClFN4O and a molecular weight of 298.75 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride
PubChem CID155515216
Molecular FormulaC13H16ClFN4O
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC Name(Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride
SMILESCl.NC/C=C(\F)Cn1cc(COc2ccccc2)nn1
InChIInChI=1S/C13H15FN4O.ClH/c14-11(6-7-15)8-18-9-12(16-17-18)10-19-13-4-2-1-3-5-13;/h1-6,9H,7-8,10,15H2;1H/b11-6-;
InChIKeyLMWHSMJHTIAJFX-AVHZNCSWSA-N
XLogP2.09
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride?
The IUPAC name of (Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride (CID 155515216) is (Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride.
What is the SMILES notation for (Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride?
The canonical SMILES for (Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride is Cl.NC/C=C(\F)Cn1cc(COc2ccccc2)nn1.
What is the InChIKey of (Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride?
The InChIKey is LMWHSMJHTIAJFX-AVHZNCSWSA-N. The full InChI is InChI=1S/C13H15FN4O.ClH/c14-11(6-7-15)8-18-9-12(16-17-18)10-19-13-4-2-1-3-5-13;/h1-6,9H,7-8,10,15H2;1H/b11-6-;.
What are the key properties of (Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride?
(Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride has a molecular weight of 298.75 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-[4-(phenoxymethyl)triazol-1-yl]but-2-en-1-amine;hydrochloride is sourced from PubChem (CID 155515216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).