(E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine

C17H22FN5O2 — CID 146512070

IUPAC(E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1N1CCOCC1
InChIInChI=1S/C17H22FN5O2/c1-22-17(23-6-8-24-9-7-23)20-16(21-22)14-2-4-15(5-3-14)25-12-13(10-18)11-19/h2-5,10H,6-9,11-12,19H2,1H3/b13-10+
InChIKeyJKEOXXXNIZNZAZ-JLHYYAGUSA-N
MW347.39 g/mol
LogP1.51
Rot. Bonds6

About (E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine

(E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine (PubChem CID 146512070) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
PubChem CID146512070
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name(E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1N1CCOCC1
InChIInChI=1S/C17H22FN5O2/c1-22-17(23-6-8-24-9-7-23)20-16(21-22)14-2-4-15(5-3-14)25-12-13(10-18)11-19/h2-5,10H,6-9,11-12,19H2,1H3/b13-10+
InChIKeyJKEOXXXNIZNZAZ-JLHYYAGUSA-N
XLogP1.51
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine (CID 146512070) is (E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine is Cn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1N1CCOCC1.
What is the InChIKey of (E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is JKEOXXXNIZNZAZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-22-17(23-6-8-24-9-7-23)20-16(21-22)14-2-4-15(5-3-14)25-12-13(10-18)11-19/h2-5,10H,6-9,11-12,19H2,1H3/b13-10+.
What are the key properties of (E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 347.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 146512070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).