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

C16H25IN6O — CID 111837086

IUPAC1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(-c2ccco2)n[nH]1)NC1CCC(C)CC1.I
InChIInChI=1S/C16H24N6O.HI/c1-11-5-7-12(8-6-11)19-16(17-2)18-10-14-20-15(22-21-14)13-4-3-9-23-13;/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,17,18,19)(H,20,21,22);1H
InChIKeyYCQAMOPRCQMHDX-UHFFFAOYSA-N
MW444.32 g/mol
LogP2.93
Rot. Bonds4

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

1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 111837086) has the molecular formula C16H25IN6O and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
PubChem CID111837086
Molecular FormulaC16H25IN6O
Molecular Weight444.32 g/mol
Exact Mass444.11
IUPAC Name1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(-c2ccco2)n[nH]1)NC1CCC(C)CC1.I
InChIInChI=1S/C16H24N6O.HI/c1-11-5-7-12(8-6-11)19-16(17-2)18-10-14-20-15(22-21-14)13-4-3-9-23-13;/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,17,18,19)(H,20,21,22);1H
InChIKeyYCQAMOPRCQMHDX-UHFFFAOYSA-N
XLogP2.93
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 52.93
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-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256942
1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 109440566
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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 109463848
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548407
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-cyclopropyl-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine;hydroiodide
CID 111427037
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-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834526
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-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111838242

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-(4-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (CID 111837086) is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is C/N=C(\NCc1nc(-c2ccco2)n[nH]1)NC1CCC(C)CC1.I.
What is the InChIKey of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is YCQAMOPRCQMHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O.HI/c1-11-5-7-12(8-6-11)19-16(17-2)18-10-14-20-15(22-21-14)13-4-3-9-23-13;/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,17,18,19)(H,20,21,22);1H.
What are the key properties of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 444.32 g/mol, XLogP of 2.93, 4 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-(4-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111837086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).