2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine

C6H12N6O — CID 106304216

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine
SMILESCCn1cnnc1C/N=C(\N)NO
InChIInChI=1S/C6H12N6O/c1-2-12-4-9-10-5(12)3-8-6(7)11-13/h4,13H,2-3H2,1H3,(H3,7,8,11)
InChIKeyBAKARYYMYMRRAL-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.91
Rot. Bonds3

About 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine

2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine (PubChem CID 106304216) has the molecular formula C6H12N6O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine
PubChem CID106304216
Molecular FormulaC6H12N6O
Molecular Weight184.20 g/mol
Exact Mass184.11
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine
SMILESCCn1cnnc1C/N=C(\N)NO
InChIInChI=1S/C6H12N6O/c1-2-12-4-9-10-5(12)3-8-6(7)11-13/h4,13H,2-3H2,1H3,(H3,7,8,11)
InChIKeyBAKARYYMYMRRAL-UHFFFAOYSA-N
XLogP-0.91
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanimidamide
CID 106304244
1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065910
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine
CID 111065892
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065936
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065950
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111065921
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065935
1-cyclopropyl-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110988906
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740370
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111247650
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256114
N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111065961

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine (CID 106304216) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine is CCn1cnnc1C/N=C(\N)NO.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine?
The InChIKey is BAKARYYMYMRRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O/c1-2-12-4-9-10-5(12)3-8-6(7)11-13/h4,13H,2-3H2,1H3,(H3,7,8,11).
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine?
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine has a molecular weight of 184.20 g/mol, XLogP of -0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine is sourced from PubChem (CID 106304216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).