1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C18H25IN8O — CID 111904996

IUPAC1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1nc(-c2ccc(OC)cc2)n[nH]1.I
InChIInChI=1S/C18H24N8O.HI/c1-19-18(20-9-3-11-26-12-4-10-22-26)21-13-16-23-17(25-24-16)14-5-7-15(27-2)8-6-14;/h4-8,10,12H,3,9,11,13H2,1-2H3,(H2,19,20,21)(H,23,24,25);1H
InChIKeyMDUOKBVPMKOUQU-UHFFFAOYSA-N
MW496.36 g/mol
LogP2.05
Rot. Bonds8

About 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111904996) has the molecular formula C18H25IN8O and a molecular weight of 496.36 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111904996
Molecular FormulaC18H25IN8O
Molecular Weight496.36 g/mol
Exact Mass496.12
IUPAC Name1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1nc(-c2ccc(OC)cc2)n[nH]1.I
InChIInChI=1S/C18H24N8O.HI/c1-19-18(20-9-3-11-26-12-4-10-22-26)21-13-16-23-17(25-24-16)14-5-7-15(27-2)8-6-14;/h4-8,10,12H,3,9,11,13H2,1-2H3,(H2,19,20,21)(H,23,24,25);1H
InChIKeyMDUOKBVPMKOUQU-UHFFFAOYSA-N
XLogP2.05
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-methylhexyl)guanidine;hydroiodide
CID 111580157
1-(2-ethoxyethyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111895465
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006368
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111182835
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111392711
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360522
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259932
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905049
1-[3-(4-methoxyphenyl)butyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111640780
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 110945727
1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111606016
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111215008

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111904996) is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCc1nc(-c2ccc(OC)cc2)n[nH]1.I.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is MDUOKBVPMKOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O.HI/c1-19-18(20-9-3-11-26-12-4-10-22-26)21-13-16-23-17(25-24-16)14-5-7-15(27-2)8-6-14;/h4-8,10,12H,3,9,11,13H2,1-2H3,(H2,19,20,21)(H,23,24,25);1H.
What are the key properties of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 496.36 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111904996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).