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

C13H25IN6O — CID 111139152

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCC1CCCO1.I
InChIInChI=1S/C13H24N6O.HI/c1-3-14-13(15-8-11-6-5-7-20-11)16-9-12-18-17-10-19(12)4-2;/h10-11H,3-9H2,1-2H3,(H2,14,15,16);1H
InChIKeyGLVILODSQSHZCM-UHFFFAOYSA-N
MW408.29 g/mol
LogP1.15
Rot. Bonds6

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

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111139152) has the molecular formula C13H25IN6O and a molecular weight of 408.29 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111139152
Molecular FormulaC13H25IN6O
Molecular Weight408.29 g/mol
Exact Mass408.11
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCC1CCCO1.I
InChIInChI=1S/C13H24N6O.HI/c1-3-14-13(15-8-11-6-5-7-20-11)16-9-12-18-17-10-19(12)4-2;/h10-11H,3-9H2,1-2H3,(H2,14,15,16);1H
InChIKeyGLVILODSQSHZCM-UHFFFAOYSA-N
XLogP1.15
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)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-cyclopropyl-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110988906
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95129786
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111020209
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111608735
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510633
1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111136483
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256114
2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111977794
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187751
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510634

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111139152) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nncn1CC)NCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is GLVILODSQSHZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O.HI/c1-3-14-13(15-8-11-6-5-7-20-11)16-9-12-18-17-10-19(12)4-2;/h10-11H,3-9H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 408.29 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111139152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).