1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide

C24H27IN6O — CID 111766722

IUPAC1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1nc(-c2ccco2)n[nH]1)NCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C24H26N6O.HI/c1-25-24(26-15-14-22-28-23(30-29-22)21-13-8-16-31-21)27-17-20(18-9-4-2-5-10-18)19-11-6-3-7-12-19;/h2-13,16,20H,14-15,17H2,1H3,(H2,25,26,27)(H,28,29,30);1H
InChIKeyWASNCPVLSBCXSW-UHFFFAOYSA-N
MW542.43 g/mol
LogP4.22
Rot. Bonds8

About 1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide

1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111766722) has the molecular formula C24H27IN6O and a molecular weight of 542.43 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111766722
Molecular FormulaC24H27IN6O
Molecular Weight542.43 g/mol
Exact Mass542.13
IUPAC Name1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1nc(-c2ccco2)n[nH]1)NCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C24H26N6O.HI/c1-25-24(26-15-14-22-28-23(30-29-22)21-13-8-16-31-21)27-17-20(18-9-4-2-5-10-18)19-11-6-3-7-12-19;/h2-13,16,20H,14-15,17H2,1H3,(H2,25,26,27)(H,28,29,30);1H
InChIKeyWASNCPVLSBCXSW-UHFFFAOYSA-N
XLogP4.22
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 54.22
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': 'iodine', '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-(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-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111765134
1-[(4-chlorophenyl)methyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine
CID 111760725
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111760134
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine
CID 111766183
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-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111767393
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-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111765801
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760284
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980872

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide (CID 111766722) is 1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1nc(-c2ccco2)n[nH]1)NCC(c1ccccc1)c1ccccc1.I.
What is the InChIKey of 1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is WASNCPVLSBCXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O.HI/c1-25-24(26-15-14-22-28-23(30-29-22)21-13-8-16-31-21)27-17-20(18-9-4-2-5-10-18)19-11-6-3-7-12-19;/h2-13,16,20H,14-15,17H2,1H3,(H2,25,26,27)(H,28,29,30);1H.
What are the key properties of 1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide?
1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 542.43 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111766722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).