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

C18H24FN5O2 — CID 146512011

IUPAC(E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1N1CCOCC1
InChIInChI=1S/C18H24FN5O2/c1-2-24-18(23-7-9-25-10-8-23)21-17(22-24)15-3-5-16(6-4-15)26-13-14(11-19)12-20/h3-6,11H,2,7-10,12-13,20H2,1H3/b14-11+
InChIKeyKCTBDCJKLWEZQX-SDNWHVSQSA-N
MW361.42 g/mol
LogP1.99
Rot. Bonds7

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

(E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 146512011) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is (E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID146512011
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name(E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1N1CCOCC1
InChIInChI=1S/C18H24FN5O2/c1-2-24-18(23-7-9-25-10-8-23)21-17(22-24)15-3-5-16(6-4-15)26-13-14(11-19)12-20/h3-6,11H,2,7-10,12-13,20H2,1H3/b14-11+
InChIKeyKCTBDCJKLWEZQX-SDNWHVSQSA-N
XLogP1.99
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (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) is (E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is CCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1N1CCOCC1.
What is the InChIKey of (E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is KCTBDCJKLWEZQX-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-2-24-18(23-7-9-25-10-8-23)21-17(22-24)15-3-5-16(6-4-15)26-13-14(11-19)12-20/h3-6,11H,2,7-10,12-13,20H2,1H3/b14-11+.
What are the key properties of (E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 361.42 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 146512011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).