2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C17H31IN8O — CID 111367252

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C17H30N8O.HI/c1-6-26-9-7-8-18-17(19-11-16-22-21-14(2)25(16)5)23(3)12-15-10-20-24(4)13-15;/h10,13H,6-9,11-12H2,1-5H3,(H,18,19);1H
InChIKeyLDMCQHWNNRPPAO-UHFFFAOYSA-N
MW490.39 g/mol
LogP1.48
Rot. Bonds9

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111367252) has the molecular formula C17H31IN8O and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111367252
Molecular FormulaC17H31IN8O
Molecular Weight490.39 g/mol
Exact Mass490.17
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C17H30N8O.HI/c1-6-26-9-7-8-18-17(19-11-16-22-21-14(2)25(16)5)23(3)12-15-10-20-24(4)13-15;/h10,13H,6-9,11-12H2,1-5H3,(H,18,19);1H
InChIKeyLDMCQHWNNRPPAO-UHFFFAOYSA-N
XLogP1.48
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methylguanidine;hydroiodide
CID 111367858
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
CID 111414465
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414614
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111275606
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111419263
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272872
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
CID 111419373
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111414398
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299483
3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111288701
3-[2-(2-butoxyethoxy)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111499666
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 111541680

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111367252) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cnn(C)c1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is LDMCQHWNNRPPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N8O.HI/c1-6-26-9-7-8-18-17(19-11-16-22-21-14(2)25(16)5)23(3)12-15-10-20-24(4)13-15;/h10,13H,6-9,11-12H2,1-5H3,(H,18,19);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111367252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).