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

C10H20N6 — CID 111126417

IUPAC1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1nncn1C)NC(C)C
InChIInChI=1S/C10H20N6/c1-5-11-10(14-8(2)3)12-6-9-15-13-7-16(9)4/h7-8H,5-6H2,1-4H3,(H2,11,12,14)
InChIKeyLMOOPTOEUDRVHQ-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.28
Rot. Bonds4

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

1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine (PubChem CID 111126417) has the molecular formula C10H20N6 and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
PubChem CID111126417
Molecular FormulaC10H20N6
Molecular Weight224.31 g/mol
Exact Mass224.17
IUPAC Name1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1nncn1C)NC(C)C
InChIInChI=1S/C10H20N6/c1-5-11-10(14-8(2)3)12-6-9-15-13-7-16(9)4/h7-8H,5-6H2,1-4H3,(H2,11,12,14)
InChIKeyLMOOPTOEUDRVHQ-UHFFFAOYSA-N
XLogP0.28
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111943751
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172534
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111691571
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 119129786
1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111128015
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111320572
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111648726
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110999307
1-ethyl-3-[(5-methylthiophen-2-yl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111899201
N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]propanimidamide
CID 63177133
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111673441
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111244220

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine (CID 111126417) is 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine is CCN/C(=N\Cc1nncn1C)NC(C)C.
What is the InChIKey of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine?
The InChIKey is LMOOPTOEUDRVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N6/c1-5-11-10(14-8(2)3)12-6-9-15-13-7-16(9)4/h7-8H,5-6H2,1-4H3,(H2,11,12,14).
What are the key properties of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine?
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine has a molecular weight of 224.31 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111126417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).