1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine

C12H16N6O — CID 111548407

IUPAC1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C12H16N6O/c1-3-6-14-12(13-2)15-8-10-16-11(18-17-10)9-5-4-7-19-9/h3-5,7H,1,6,8H2,2H3,(H2,13,14,15)(H,16,17,18)
InChIKeyPOVLHTCTFQJBLT-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.92
Rot. Bonds5

About 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine

1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 111548407) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID111548407
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C12H16N6O/c1-3-6-14-12(13-2)15-8-10-16-11(18-17-10)9-5-4-7-19-9/h3-5,7H,1,6,8H2,2H3,(H2,13,14,15)(H,16,17,18)
InChIKeyPOVLHTCTFQJBLT-UHFFFAOYSA-N
XLogP0.92
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548468
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]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111837019
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111835439
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111835814
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111837086
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111839310
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111836221
1-[(4-chlorophenyl)methyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine
CID 111760725
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111833956
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111838242
3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497788

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine (CID 111548407) is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is POVLHTCTFQJBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-3-6-14-12(13-2)15-8-10-16-11(18-17-10)9-5-4-7-19-9/h3-5,7H,1,6,8H2,2H3,(H2,13,14,15)(H,16,17,18).
What are the key properties of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine?
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 260.30 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 111548407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).