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

C13H24N6O — CID 111510634

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N/C)NCC1CCCO1
InChIInChI=1S/C13H24N6O/c1-3-12-18-17-10-19(12)7-6-15-13(14-2)16-9-11-5-4-8-20-11/h10-11H,3-9H2,1-2H3,(H2,14,15,16)
InChIKeyXJXVQJFNPHMYHF-UHFFFAOYSA-N
MW280.38 g/mol
LogP0.18
Rot. Bonds6

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111510634) has the molecular formula C13H24N6O and a molecular weight of 280.38 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111510634
Molecular FormulaC13H24N6O
Molecular Weight280.38 g/mol
Exact Mass280.20
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N/C)NCC1CCCO1
InChIInChI=1S/C13H24N6O/c1-3-12-18-17-10-19(12)7-6-15-13(14-2)16-9-11-5-4-8-20-11/h10-11H,3-9H2,1-2H3,(H2,14,15,16)
InChIKeyXJXVQJFNPHMYHF-UHFFFAOYSA-N
XLogP0.18
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 50.18
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'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510633
2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111977794
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
CID 111698727
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110021014
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111465829
1-(2-cyclohexylethyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700326
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
2-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 119130029
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110020892
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110020632
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111699382
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110020531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111510634) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is CCc1nncn1CCN/C(=N/C)NCC1CCCO1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is XJXVQJFNPHMYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O/c1-3-12-18-17-10-19(12)7-6-15-13(14-2)16-9-11-5-4-8-20-11/h10-11H,3-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 280.38 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111510634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).