1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H18F3IN6O — CID 109472698

IUPAC1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NCCC(F)(F)F.I
InChIInChI=1S/C13H17F3N6O.HI/c1-2-17-12(18-6-5-13(14,15)16)19-8-10-20-11(22-21-10)9-4-3-7-23-9;/h3-4,7H,2,5-6,8H2,1H3,(H2,17,18,19)(H,20,21,22);1H
InChIKeyYRAOHFKHFVZOLD-UHFFFAOYSA-N
MW458.23 g/mol
LogP2.69
Rot. Bonds6

About 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472698) has the molecular formula C13H18F3IN6O and a molecular weight of 458.23 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472698
Molecular FormulaC13H18F3IN6O
Molecular Weight458.23 g/mol
Exact Mass458.05
IUPAC Name1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NCCC(F)(F)F.I
InChIInChI=1S/C13H17F3N6O.HI/c1-2-17-12(18-6-5-13(14,15)16)19-8-10-20-11(22-21-10)9-4-3-7-23-9;/h3-4,7H,2,5-6,8H2,1H3,(H2,17,18,19)(H,20,21,22);1H
InChIKeyYRAOHFKHFVZOLD-UHFFFAOYSA-N
XLogP2.69
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.23
LogP ≤ 52.69
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-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548468
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111834184
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111835919
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111838928
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111758412
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839628
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111762031
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
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111838650
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111764208
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111758482
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111835488

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472698) is 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is YRAOHFKHFVZOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O.HI/c1-2-17-12(18-6-5-13(14,15)16)19-8-10-20-11(22-21-10)9-4-3-7-23-9;/h3-4,7H,2,5-6,8H2,1H3,(H2,17,18,19)(H,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 458.23 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).