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

C16H24N6O — CID 109497788

IUPAC3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C16H24N6O/c1-4-5-6-11-22(3)16(17-2)18-10-9-14-19-15(21-20-14)13-8-7-12-23-13/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,17,18)(H,19,20,21)
InChIKeyNZUJJSQPCBEXOS-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.08
Rot. Bonds8

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

3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109497788) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109497788
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C16H24N6O/c1-4-5-6-11-22(3)16(17-2)18-10-9-14-19-15(21-20-14)13-8-7-12-23-13/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,17,18)(H,19,20,21)
InChIKeyNZUJJSQPCBEXOS-UHFFFAOYSA-N
XLogP2.08
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.08
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-hept-6-enyl-1,2-dimethylguanidine
CID 109483767
3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499185
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548407
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483900
2-chloro-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
CID 166403893
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109483752
1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111766722
3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496888
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109497788) is 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(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]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is NZUJJSQPCBEXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O/c1-4-5-6-11-22(3)16(17-2)18-10-9-14-19-15(21-20-14)13-8-7-12-23-13/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,17,18)(H,19,20,21).
What are the key properties of 3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 316.41 g/mol, XLogP of 2.08, 8 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]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109497788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).