(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

C22H29FN6O — CID 137446313

IUPAC(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
SMILESC/C=C(C(=C/N(C)N)/c1nncn1Cc1c(F)ccc2c1CCO2)\C(C)=N\CCC
InChIInChI=1S/C22H29FN6O/c1-5-10-25-15(3)16(6-2)19(12-28(4)24)22-27-26-14-29(22)13-18-17-9-11-30-21(17)8-7-20(18)23/h6-8,12,14H,5,9-11,13,24H2,1-4H3/b16-6+,19-12-,25-15+
InChIKeyXFWHSRGMEFNGAU-ALDZZACLSA-N
MW412.51 g/mol
LogP3.36
Rot. Bonds8

About (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

(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 (PubChem CID 137446313) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137446313
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name(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
SMILESC/C=C(C(=C/N(C)N)/c1nncn1Cc1c(F)ccc2c1CCO2)\C(C)=N\CCC
InChIInChI=1S/C22H29FN6O/c1-5-10-25-15(3)16(6-2)19(12-28(4)24)22-27-26-14-29(22)13-18-17-9-11-30-21(17)8-7-20(18)23/h6-8,12,14H,5,9-11,13,24H2,1-4H3/b16-6+,19-12-,25-15+
InChIKeyXFWHSRGMEFNGAU-ALDZZACLSA-N
XLogP3.36
TPSA81.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(Z)-2-(6-ethyl-3-pyridinyl)-2-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylethenamine
CID 137446326
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide
CID 138515956
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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(C(=C/N(C)N)/c1nncn1Cc1c(F)ccc2c1CCO2)\C(C)=N\CCC.
What is the InChIKey of (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?
The InChIKey is XFWHSRGMEFNGAU-ALDZZACLSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-5-10-25-15(3)16(6-2)19(12-28(4)24)22-27-26-14-29(22)13-18-17-9-11-30-21(17)8-7-20(18)23/h6-8,12,14H,5,9-11,13,24H2,1-4H3/b16-6+,19-12-,25-15+.
What are the key properties of (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?
(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 has a molecular weight of 412.51 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137446313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).