1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C17H25IN6 — CID 111855909

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C17H24N6.HI/c1-3-23-13-21-22-15(23)11-19-16(18-2)20-12-17(9-10-17)14-7-5-4-6-8-14;/h4-8,13H,3,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyGRDLTXSOQKCCRF-UHFFFAOYSA-N
MW440.33 g/mol
LogP2.31
Rot. Bonds6

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111855909) has the molecular formula C17H25IN6 and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111855909
Molecular FormulaC17H25IN6
Molecular Weight440.33 g/mol
Exact Mass440.12
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C17H24N6.HI/c1-3-23-13-21-22-15(23)11-19-16(18-2)20-12-17(9-10-17)14-7-5-4-6-8-14;/h4-8,13H,3,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyGRDLTXSOQKCCRF-UHFFFAOYSA-N
XLogP2.31
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 52.31
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;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-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852643
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111639910
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111852642
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852857
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856386
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016245
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199128
1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111011051
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978622
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852434
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970928

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111855909) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is CCn1cnnc1CN/C(=N\C)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is GRDLTXSOQKCCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.HI/c1-3-23-13-21-22-15(23)11-19-16(18-2)20-12-17(9-10-17)14-7-5-4-6-8-14;/h4-8,13H,3,9-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111855909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).