3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine

C18H28N6O — CID 109483767

IUPAC3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C18H28N6O/c1-4-5-6-7-8-13-24(3)18(19-2)20-12-11-16-21-17(23-22-16)15-10-9-14-25-15/h4,9-10,14H,1,5-8,11-13H2,2-3H3,(H,19,20)(H,21,22,23)
InChIKeyGNZYVNVKPRERSW-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.86
Rot. Bonds10

About 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine

3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine (PubChem CID 109483767) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
PubChem CID109483767
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C18H28N6O/c1-4-5-6-7-8-13-24(3)18(19-2)20-12-11-16-21-17(23-22-16)15-10-9-14-25-15/h4,9-10,14H,1,5-8,11-13H2,2-3H3,(H,19,20)(H,21,22,23)
InChIKeyGNZYVNVKPRERSW-UHFFFAOYSA-N
XLogP2.86
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.86
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': '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-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499185
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483900
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-prop-2-enylguanidine
CID 111548407
2-chloro-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
CID 166403893
1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111766722
1-[(4-chlorophenyl)methyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine
CID 111760725
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548468
3-[2-(1H-indol-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496349
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111758412
1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109484555

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The IUPAC name of 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine (CID 109483767) is 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine is C=CCCCCCN(C)/C(=N\C)NCCc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The InChIKey is GNZYVNVKPRERSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-4-5-6-7-8-13-24(3)18(19-2)20-12-11-16-21-17(23-22-16)15-10-9-14-25-15/h4,9-10,14H,1,5-8,11-13H2,2-3H3,(H,19,20)(H,21,22,23).
What are the key properties of 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine?
3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine has a molecular weight of 344.46 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine is sourced from PubChem (CID 109483767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).