3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide

C15H18FN5O — CID 138516367

IUPAC3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide
SMILESCCc1nncn1/C(=N\C)NCc1c(F)ccc2c1CCO2
InChIInChI=1S/C15H18FN5O/c1-3-14-20-19-9-21(14)15(17-2)18-8-11-10-6-7-22-13(10)5-4-12(11)16/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)
InChIKeyJMWJEMBUUFTBOC-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.54
Rot. Bonds3

About 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide

3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide (PubChem CID 138516367) has the molecular formula C15H18FN5O and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide.

Molecular Properties

Compound Name3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide
PubChem CID138516367
Molecular FormulaC15H18FN5O
Molecular Weight303.34 g/mol
Exact Mass303.15
IUPAC Name3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide
SMILESCCc1nncn1/C(=N\C)NCc1c(F)ccc2c1CCO2
InChIInChI=1S/C15H18FN5O/c1-3-14-20-19-9-21(14)15(17-2)18-8-11-10-6-7-22-13(10)5-4-12(11)16/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)
InChIKeyJMWJEMBUUFTBOC-UHFFFAOYSA-N
XLogP1.54
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-amine
CID 50959792
(1S)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 52399046
1-(2-ethyl-4-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 126808384
(Z)-3-[(Z)-2-[amino(methyl)amino]-1-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1,2,4-triazol-3-yl]ethenyl]-N-propylpent-3-en-2-imine
CID 137446313
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide
CID 138515956
tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate
CID 138516366
(2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal
CID 155030892
N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine
CID 155030903
4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 155030904
cyclopropyl-[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 155030905
methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155030906
N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide
CID 155030937

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide?
The IUPAC name of 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide (CID 138516367) is 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide.
What is the SMILES notation for 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide?
The canonical SMILES for 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide is CCc1nncn1/C(=N\C)NCc1c(F)ccc2c1CCO2.
What is the InChIKey of 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide?
The InChIKey is JMWJEMBUUFTBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O/c1-3-14-20-19-9-21(14)15(17-2)18-8-11-10-6-7-22-13(10)5-4-12(11)16/h4-5,9H,3,6-8H2,1-2H3,(H,17,18).
What are the key properties of 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide?
3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide has a molecular weight of 303.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide is sourced from PubChem (CID 138516367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).