1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine

C10H20N6 — CID 120762427

IUPAC1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCc1ncnn1C(C)(C)C
InChIInChI=1S/C10H20N6/c1-10(2,3)16-8(14-7-15-16)6-13-9(11-4)12-5/h7H,6H2,1-5H3,(H2,11,12,13)
InChIKeyKGDXRRKYZOOJFG-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.33
Rot. Bonds2

About 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine

1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine (PubChem CID 120762427) has the molecular formula C10H20N6 and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine
PubChem CID120762427
Molecular FormulaC10H20N6
Molecular Weight224.31 g/mol
Exact Mass224.17
IUPAC Name1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCc1ncnn1C(C)(C)C
InChIInChI=1S/C10H20N6/c1-10(2,3)16-8(14-7-15-16)6-13-9(11-4)12-5/h7H,6H2,1-5H3,(H2,11,12,13)
InChIKeyKGDXRRKYZOOJFG-UHFFFAOYSA-N
XLogP0.33
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.33
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-(2-tert-butyl-1,2,4-triazol-3-yl)-N-methylmethanamine
CID 107447431
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine
CID 107447429
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707395
1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole
CID 167151099
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708109
1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705941
1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707683
1-hexyl-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706031
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
CID 111708115
1-(2-cyclohexylethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111704983

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine (CID 120762427) is 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine is C/N=C(\NC)NCc1ncnn1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine?
The InChIKey is KGDXRRKYZOOJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N6/c1-10(2,3)16-8(14-7-15-16)6-13-9(11-4)12-5/h7H,6H2,1-5H3,(H2,11,12,13).
What are the key properties of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine?
1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine has a molecular weight of 224.31 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine is sourced from PubChem (CID 120762427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).