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

C16H20IN7O — CID 111835814

IUPAC1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccn1)NCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C16H19N7O.HI/c1-17-16(19-9-7-12-5-2-3-8-18-12)20-11-14-21-15(23-22-14)13-6-4-10-24-13;/h2-6,8,10H,7,9,11H2,1H3,(H2,17,19,20)(H,21,22,23);1H
InChIKeyXESUAYIBGRPZQS-UHFFFAOYSA-N
MW453.29 g/mol
LogP1.99
Rot. Bonds6

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

1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111835814) has the molecular formula C16H20IN7O and a molecular weight of 453.29 g/mol. Its IUPAC name is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111835814
Molecular FormulaC16H20IN7O
Molecular Weight453.29 g/mol
Exact Mass453.08
IUPAC Name1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccn1)NCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C16H19N7O.HI/c1-17-16(19-9-7-12-5-2-3-8-18-12)20-11-14-21-15(23-22-14)13-6-4-10-24-13;/h2-6,8,10H,7,9,11H2,1H3,(H2,17,19,20)(H,21,22,23);1H
InChIKeyXESUAYIBGRPZQS-UHFFFAOYSA-N
XLogP1.99
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111833956
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111836221
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548407
1-[(4-chlorophenyl)methyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine
CID 111760725
1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111766722
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-[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-[[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-[[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-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111765134
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]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111837019

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-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111835814) is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccccn1)NCc1nc(-c2ccco2)n[nH]1.I.
What is the InChIKey of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is XESUAYIBGRPZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O.HI/c1-17-16(19-9-7-12-5-2-3-8-18-12)20-11-14-21-15(23-22-14)13-6-4-10-24-13;/h2-6,8,10H,7,9,11H2,1H3,(H2,17,19,20)(H,21,22,23);1H.
What are the key properties of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 453.29 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111835814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).