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

C17H20F2N4O — CID 146512247

IUPAC(E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCCn1nc(C2(F)CC2)nc1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C17H20F2N4O/c1-2-23-15(21-16(22-23)17(19)7-8-17)13-3-5-14(6-4-13)24-11-12(9-18)10-20/h3-6,9H,2,7-8,10-11,20H2,1H3/b12-9+
InChIKeyLEMNTNFBWZJPMH-FMIVXFBMSA-N
MW334.37 g/mol
LogP3.11
Rot. Bonds7

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

(E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 146512247) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is (E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID146512247
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name(E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCCn1nc(C2(F)CC2)nc1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C17H20F2N4O/c1-2-23-15(21-16(22-23)17(19)7-8-17)13-3-5-14(6-4-13)24-11-12(9-18)10-20/h3-6,9H,2,7-8,10-11,20H2,1H3/b12-9+
InChIKeyLEMNTNFBWZJPMH-FMIVXFBMSA-N
XLogP3.11
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512048
(E)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512055

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 146512247) is (E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is CCn1nc(C2(F)CC2)nc1-c1ccc(OC/C(=C/F)CN)cc1.
What is the InChIKey of (E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is LEMNTNFBWZJPMH-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-2-23-15(21-16(22-23)17(19)7-8-17)13-3-5-14(6-4-13)24-11-12(9-18)10-20/h3-6,9H,2,7-8,10-11,20H2,1H3/b12-9+.
What are the key properties of (E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 334.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 146512247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).