2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine

C17H26N6O2 — CID 111664349

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C17H26N6O2/c1-6-9-18-16(19-10-15-22-21-13(3)23(15)5)20-11-17(4,24)14-8-7-12(2)25-14/h6-8,24H,1,9-11H2,2-5H3,(H2,18,19,20)
InChIKeyBBBOLYRXLVNMMF-UHFFFAOYSA-N
MW346.44 g/mol
LogP1.15
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine (PubChem CID 111664349) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
PubChem CID111664349
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C17H26N6O2/c1-6-9-18-16(19-10-15-22-21-13(3)23(15)5)20-11-17(4,24)14-8-7-12(2)25-14/h6-8,24H,1,9-11H2,2-5H3,(H2,18,19,20)
InChIKeyBBBOLYRXLVNMMF-UHFFFAOYSA-N
XLogP1.15
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxy-2-methylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 111608106
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
1-(2,2-diethyl-4-hydroxybutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111716721
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
CID 111663179
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664598
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
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
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-prop-2-enylguanidine
CID 111248747
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111240746
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886020
1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111660979

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine?
The IUPAC name of 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) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1nnc(C)n1C)NCC(C)(O)c1ccc(C)o1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine?
The InChIKey is BBBOLYRXLVNMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-6-9-18-16(19-10-15-22-21-13(3)23(15)5)20-11-17(4,24)14-8-7-12(2)25-14/h6-8,24H,1,9-11H2,2-5H3,(H2,18,19,20).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine has a molecular weight of 346.44 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111664349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).