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

C18H23FN4O2 — CID 146512069

IUPAC(E)-3-fluoro-2-[[4-[1-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
SMILESCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C1CCOCC1
InChIInChI=1S/C18H23FN4O2/c1-23-18(15-6-8-24-9-7-15)21-17(22-23)14-2-4-16(5-3-14)25-12-13(10-19)11-20/h2-5,10,15H,6-9,11-12,20H2,1H3/b13-10+
InChIKeySSQKBCFNTNTXPP-JLHYYAGUSA-N
MW346.41 g/mol
LogP2.57
Rot. Bonds6

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

(E)-3-fluoro-2-[[4-[1-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine (PubChem CID 146512069) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[4-[1-methyl-5-(oxan-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-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
PubChem CID146512069
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(E)-3-fluoro-2-[[4-[1-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
SMILESCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C1CCOCC1
InChIInChI=1S/C18H23FN4O2/c1-23-18(15-6-8-24-9-7-15)21-17(22-23)14-2-4-16(5-3-14)25-12-13(10-19)11-20/h2-5,10,15H,6-9,11-12,20H2,1H3/b13-10+
InChIKeySSQKBCFNTNTXPP-JLHYYAGUSA-N
XLogP2.57
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Loxtidine
CID 55473
4-{[5-(4-methoxyphenyl)-2H-tetrazol-2-yl]methyl}-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 1272711
5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 3239895
(E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146511993
(E)-3-fluoro-2-[[4-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146511997
(E)-2-[[4-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512002
3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 146512006
(E)-2-[[4-[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512009
(E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512011
(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512013
(E)-3-fluoro-2-[[4-[1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512046
(E)-2-[[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-fluorophenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512047

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[4-[1-methyl-5-(oxan-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-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine (CID 146512069) is (E)-3-fluoro-2-[[4-[1-methyl-5-(oxan-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-(oxan-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-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine is Cn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C1CCOCC1.
What is the InChIKey of (E)-3-fluoro-2-[[4-[1-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is SSQKBCFNTNTXPP-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-23-18(15-6-8-24-9-7-15)21-17(22-23)14-2-4-16(5-3-14)25-12-13(10-19)11-20/h2-5,10,15H,6-9,11-12,20H2,1H3/b13-10+.
What are the key properties of (E)-3-fluoro-2-[[4-[1-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[4-[1-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 346.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[4-[1-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 146512069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).