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

C10H17N7 — CID 120973357

IUPAC2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCn1cnc(C#N)n1
InChIInChI=1S/C10H17N7/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)
InChIKeyKPCOODJRXOCYBR-UHFFFAOYSA-N
MW235.29 g/mol
LogP-0.19
Rot. Bonds5

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

2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine (PubChem CID 120973357) has the molecular formula C10H17N7 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine
PubChem CID120973357
Molecular FormulaC10H17N7
Molecular Weight235.29 g/mol
Exact Mass235.15
IUPAC Name2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCn1cnc(C#N)n1
InChIInChI=1S/C10H17N7/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)
InChIKeyKPCOODJRXOCYBR-UHFFFAOYSA-N
XLogP-0.19
TPSA96.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.19
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'}

Analyze 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine 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?
The IUPAC name of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine (CID 120973357) is 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/CCn1cnc(C#N)n1.
What is the InChIKey of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine?
The InChIKey is KPCOODJRXOCYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N7/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).
What are the key properties of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine?
2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,1-diethylguanidine has a molecular weight of 235.29 g/mol, XLogP of -0.19, 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 is sourced from PubChem (CID 120973357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).