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

C15H17F3N4O — CID 146512058

IUPAC(E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C(F)F
InChIInChI=1S/C15H17F3N4O/c1-2-22-15(13(17)18)20-14(21-22)11-3-5-12(6-4-11)23-9-10(7-16)8-19/h3-7,13H,2,8-9,19H2,1H3/b10-7+
InChIKeyXEOBWAJEFBZMKD-JXMROGBWSA-N
MW326.32 g/mol
LogP3.09
Rot. Bonds7

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

(E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 146512058) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is (E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID146512058
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name(E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C(F)F
InChIInChI=1S/C15H17F3N4O/c1-2-22-15(13(17)18)20-14(21-22)11-3-5-12(6-4-11)23-9-10(7-16)8-19/h3-7,13H,2,8-9,19H2,1H3/b10-7+
InChIKeyXEOBWAJEFBZMKD-JXMROGBWSA-N
XLogP3.09
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 3239895
methyl 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl ether
CID 2304109
(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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 146512058) is (E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is CCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C(F)F.
What is the InChIKey of (E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is XEOBWAJEFBZMKD-JXMROGBWSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-2-22-15(13(17)18)20-14(21-22)11-3-5-12(6-4-11)23-9-10(7-16)8-19/h3-7,13H,2,8-9,19H2,1H3/b10-7+.
What are the key properties of (E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 326.32 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 146512058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).