2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide

C10H18IN7 — CID 120973356

IUPAC2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCn1cnc(C#N)n1.I
InChIInChI=1S/C10H17N7.HI/c1-3-16(4-2)10(12)13-5-6-17-8-14-9(7-11)15-17;/h8H,3-6H2,1-2H3,(H2,12,13);1H
InChIKeyFDEAORLZZAXVBH-UHFFFAOYSA-N
MW363.21 g/mol
LogP0.42
Rot. Bonds5

About 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide

2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 120973356) has the molecular formula C10H18IN7 and a molecular weight of 363.21 g/mol. Its IUPAC name is 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide
PubChem CID120973356
Molecular FormulaC10H18IN7
Molecular Weight363.21 g/mol
Exact Mass363.07
IUPAC Name2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCn1cnc(C#N)n1.I
InChIInChI=1S/C10H17N7.HI/c1-3-16(4-2)10(12)13-5-6-17-8-14-9(7-11)15-17;/h8H,3-6H2,1-2H3,(H2,12,13);1H
InChIKeyFDEAORLZZAXVBH-UHFFFAOYSA-N
XLogP0.42
TPSA96.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 50.42
H-Bond Donors ≤ 51
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 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide (CID 120973356) is 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CCn1cnc(C#N)n1.I.
What is the InChIKey of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is FDEAORLZZAXVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N7.HI/c1-3-16(4-2)10(12)13-5-6-17-8-14-9(7-11)15-17;/h8H,3-6H2,1-2H3,(H2,12,13);1H.
What are the key properties of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide?
2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 363.21 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 120973356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).