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

C17H21FN6O — CID 155064945

IUPACN-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide
SMILESC=CCCNN/C(=N\Cc1c(F)ccc2c1CCO2)n1cnnc1C
InChIInChI=1S/C17H21FN6O/c1-3-4-8-20-23-17(24-11-21-22-12(24)2)19-10-14-13-7-9-25-16(13)6-5-15(14)18/h3,5-6,11,20H,1,4,7-10H2,2H3,(H,19,23)
InChIKeyWMLLZTKDANRKGT-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.74
Rot. Bonds6

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

N-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide (PubChem CID 155064945) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is N-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide.

Molecular Properties

Compound NameN-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide
PubChem CID155064945
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC NameN-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide
SMILESC=CCCNN/C(=N\Cc1c(F)ccc2c1CCO2)n1cnnc1C
InChIInChI=1S/C17H21FN6O/c1-3-4-8-20-23-17(24-11-21-22-12(24)2)19-10-14-13-7-9-25-16(13)6-5-15(14)18/h3,5-6,11,20H,1,4,7-10H2,2H3,(H,19,23)
InChIKeyWMLLZTKDANRKGT-UHFFFAOYSA-N
XLogP1.74
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 71247900
(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
3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide
CID 138516367
(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
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
1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine
CID 155030940
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 155030961

Frequently Asked Questions

What is the IUPAC name of N-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide?
The IUPAC name of N-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide (CID 155064945) is N-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide.
What is the SMILES notation for N-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide?
The canonical SMILES for N-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide is C=CCCNN/C(=N\Cc1c(F)ccc2c1CCO2)n1cnnc1C.
What is the InChIKey of N-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide?
The InChIKey is WMLLZTKDANRKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O/c1-3-4-8-20-23-17(24-11-21-22-12(24)2)19-10-14-13-7-9-25-16(13)6-5-15(14)18/h3,5-6,11,20H,1,4,7-10H2,2H3,(H,19,23).
What are the key properties of N-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide?
N-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide has a molecular weight of 344.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(but-3-enylamino)-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide is sourced from PubChem (CID 155064945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).