1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine

C17H28N6O — CID 111835439

IUPAC1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
SMILESC/N=C(/NCc1nc(-c2ccco2)n[nH]1)NC(C)CCCC(C)C
InChIInChI=1S/C17H28N6O/c1-12(2)7-5-8-13(3)20-17(18-4)19-11-15-21-16(23-22-15)14-9-6-10-24-14/h6,9-10,12-13H,5,7-8,11H2,1-4H3,(H2,18,19,20)(H,21,22,23)
InChIKeyPYLZBJKREUNBNF-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.94
Rot. Bonds8

About 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine

1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine (PubChem CID 111835439) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
PubChem CID111835439
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
SMILESC/N=C(/NCc1nc(-c2ccco2)n[nH]1)NC(C)CCCC(C)C
InChIInChI=1S/C17H28N6O/c1-12(2)7-5-8-13(3)20-17(18-4)19-11-15-21-16(23-22-15)14-9-6-10-24-14/h6,9-10,12-13H,5,7-8,11H2,1-4H3,(H2,18,19,20)(H,21,22,23)
InChIKeyPYLZBJKREUNBNF-UHFFFAOYSA-N
XLogP2.94
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.94
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'}

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Related Compounds

1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548407
1-(furan-2-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173565
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-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111837086
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111835814
3-(furan-2-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 167964392
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
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768542
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-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110999761
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111836221
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110945728

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-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine (CID 111835439) is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine is C/N=C(/NCc1nc(-c2ccco2)n[nH]1)NC(C)CCCC(C)C.
What is the InChIKey of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The InChIKey is PYLZBJKREUNBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-12(2)7-5-8-13(3)20-17(18-4)19-11-15-21-16(23-22-15)14-9-6-10-24-14/h6,9-10,12-13H,5,7-8,11H2,1-4H3,(H2,18,19,20)(H,21,22,23).
What are the key properties of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine has a molecular weight of 332.45 g/mol, XLogP of 2.94, 8 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-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111835439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).