1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

C15H27IN8 — CID 111279086

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C15H26N8.HI/c1-5-22-11-19-20-14(22)10-18-15(16-4)17-7-6-8-23-13(3)9-12(2)21-23;/h9,11H,5-8,10H2,1-4H3,(H2,16,17,18);1H
InChIKeyZQIDMFNQUZFXCO-UHFFFAOYSA-N
MW446.34 g/mol
LogP1.48
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111279086) has the molecular formula C15H27IN8 and a molecular weight of 446.34 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111279086
Molecular FormulaC15H27IN8
Molecular Weight446.34 g/mol
Exact Mass446.14
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C15H26N8.HI/c1-5-22-11-19-20-14(22)10-18-15(16-4)17-7-6-8-23-13(3)9-12(2)21-23;/h9,11H,5-8,10H2,1-4H3,(H2,16,17,18);1H
InChIKeyZQIDMFNQUZFXCO-UHFFFAOYSA-N
XLogP1.48
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
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-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978622
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204723
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706477
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111279114
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111278082
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199128
1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278440

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111279086) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is CCn1cnnc1CN/C(=N\C)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZQIDMFNQUZFXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N8.HI/c1-5-22-11-19-20-14(22)10-18-15(16-4)17-7-6-8-23-13(3)9-12(2)21-23;/h9,11H,5-8,10H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 446.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111279086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).