2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

C19H25IN6O — CID 111603780

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C19H24N6O.HI/c1-5-10-20-19(22-12-18-24-23-14(3)25(18)4)21-11-17-13(2)15-8-6-7-9-16(15)26-17;/h5-9H,1,10-12H2,2-4H3,(H2,20,21,22);1H
InChIKeyFGCLQFUDPHELRT-UHFFFAOYSA-N
MW480.35 g/mol
LogP3.22
Rot. Bonds6

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111603780) has the molecular formula C19H25IN6O and a molecular weight of 480.35 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111603780
Molecular FormulaC19H25IN6O
Molecular Weight480.35 g/mol
Exact Mass480.11
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C19H24N6O.HI/c1-5-10-20-19(22-12-18-24-23-14(3)25(18)4)21-11-17-13(2)15-8-6-7-9-16(15)26-17;/h5-9H,1,10-12H2,2-4H3,(H2,20,21,22);1H
InChIKeyFGCLQFUDPHELRT-UHFFFAOYSA-N
XLogP3.22
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide 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

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603257
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111338966
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine
CID 111359144
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111394972
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111010830
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111366388
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
CID 111125605
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111343902
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-prop-2-enylguanidine
CID 111233363
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 111852934
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
CID 111664349
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxy-2-methylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 111608106

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 111603780) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)NCc1oc2ccccc2c1C.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is FGCLQFUDPHELRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.HI/c1-5-10-20-19(22-12-18-24-23-14(3)25(18)4)21-11-17-13(2)15-8-6-7-9-16(15)26-17;/h5-9H,1,10-12H2,2-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111603780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).