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

C14H16FN5O — CID 138515956

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide
SMILESC/N=C(/NCc1c(F)ccc2c1CCO2)n1cnnc1C
InChIInChI=1S/C14H16FN5O/c1-9-19-18-8-20(9)14(16-2)17-7-11-10-5-6-21-13(10)4-3-12(11)15/h3-4,8H,5-7H2,1-2H3,(H,16,17)
InChIKeyOZNZCKRIYZQPPD-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.28
Rot. Bonds2

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide (PubChem CID 138515956) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide
PubChem CID138515956
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide
SMILESC/N=C(/NCc1c(F)ccc2c1CCO2)n1cnnc1C
InChIInChI=1S/C14H16FN5O/c1-9-19-18-8-20(9)14(16-2)17-7-11-10-5-6-21-13(10)4-3-12(11)15/h3-4,8H,5-7H2,1-2H3,(H,16,17)
InChIKeyOZNZCKRIYZQPPD-UHFFFAOYSA-N
XLogP1.28
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.28
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 97609916
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide (CID 138515956) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide is C/N=C(/NCc1c(F)ccc2c1CCO2)n1cnnc1C.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide?
The InChIKey is OZNZCKRIYZQPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O/c1-9-19-18-8-20(9)14(16-2)17-7-11-10-5-6-21-13(10)4-3-12(11)15/h3-4,8H,5-7H2,1-2H3,(H,16,17).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide has a molecular weight of 289.31 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide is sourced from PubChem (CID 138515956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).