1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

C11H23IN6 — CID 110966317

IUPAC1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N/C)NC(C)(C)C.I
InChIInChI=1S/C11H22N6.HI/c1-6-17-8-14-16-9(17)7-13-10(12-5)15-11(2,3)4;/h8H,6-7H2,1-5H3,(H2,12,13,15);1H
InChIKeyGPACFKFSZYRMDL-UHFFFAOYSA-N
MW366.25 g/mol
LogP1.38
Rot. Bonds3

About 1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110966317) has the molecular formula C11H23IN6 and a molecular weight of 366.25 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110966317
Molecular FormulaC11H23IN6
Molecular Weight366.25 g/mol
Exact Mass366.10
IUPAC Name1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N/C)NC(C)(C)C.I
InChIInChI=1S/C11H22N6.HI/c1-6-17-8-14-16-9(17)7-13-10(12-5)15-11(2,3)4;/h8H,6-7H2,1-5H3,(H2,12,13,15);1H
InChIKeyGPACFKFSZYRMDL-UHFFFAOYSA-N
XLogP1.38
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 51.38
H-Bond Donors ≤ 52
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'}

Analyze 1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978622
1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111891631
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111594495
1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111892250
1-[(4-chlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131994
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320580
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204723
tert-butyl N-[3-[[N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887301
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256113
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847638
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-2-amine
CID 79256368

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 110966317) is 1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is CCn1cnnc1CN/C(=N/C)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GPACFKFSZYRMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6.HI/c1-6-17-8-14-16-9(17)7-13-10(12-5)15-11(2,3)4;/h8H,6-7H2,1-5H3,(H2,12,13,15);1H.
What are the key properties of 1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 366.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110966317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).