3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C15H23IN6O — CID 109499185

IUPAC3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C15H22N6O.HI/c1-4-5-6-9-21(3)15(16-2)17-11-13-18-14(20-19-13)12-8-7-10-22-12;/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,16,17)(H,18,19,20);1H
InChIKeyVTNXVVDENGEPPS-UHFFFAOYSA-N
MW430.29 g/mol
LogP2.66
Rot. Bonds7

About 3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109499185) has the molecular formula C15H23IN6O and a molecular weight of 430.29 g/mol. Its IUPAC name is 3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109499185
Molecular FormulaC15H23IN6O
Molecular Weight430.29 g/mol
Exact Mass430.10
IUPAC Name3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C15H22N6O.HI/c1-4-5-6-9-21(3)15(16-2)17-11-13-18-14(20-19-13)12-8-7-10-22-12;/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,16,17)(H,18,19,20);1H
InChIKeyVTNXVVDENGEPPS-UHFFFAOYSA-N
XLogP2.66
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497788
3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483767
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548407
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548468
1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 109495908
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111835439
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109483752
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111837086
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497476
1,2-dimethyl-1-pent-4-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109496813
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111835814

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109499185) is 3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1nc(-c2ccco2)n[nH]1.I.
What is the InChIKey of 3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is VTNXVVDENGEPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O.HI/c1-4-5-6-9-21(3)15(16-2)17-11-13-18-14(20-19-13)12-8-7-10-22-12;/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,16,17)(H,18,19,20);1H.
What are the key properties of 3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 430.29 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109499185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).