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

C9H18N6 — CID 119129786

IUPAC2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1nncn1C)NC(C)C
InChIInChI=1S/C9H18N6/c1-7(2)13-9(10-3)11-5-8-14-12-6-15(8)4/h6-7H,5H2,1-4H3,(H2,10,11,13)
InChIKeyNESLUHBYAANRRG-UHFFFAOYSA-N
MW210.28 g/mol
LogP-0.11
Rot. Bonds3

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

2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine (PubChem CID 119129786) has the molecular formula C9H18N6 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
PubChem CID119129786
Molecular FormulaC9H18N6
Molecular Weight210.28 g/mol
Exact Mass210.16
IUPAC Name2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1nncn1C)NC(C)C
InChIInChI=1S/C9H18N6/c1-7(2)13-9(10-3)11-5-8-14-12-6-15(8)4/h6-7H,5H2,1-4H3,(H2,10,11,13)
InChIKeyNESLUHBYAANRRG-UHFFFAOYSA-N
XLogP-0.11
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.11
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

2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111243881
1-(2,2-diphenylethyl)-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 84584139
2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111204659
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 111126417
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111297747
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109470890
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylacetamide
CID 62116961
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111854488
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 119141291
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111591162

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine?
The IUPAC name of 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine (CID 119129786) is 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine is C/N=C(/NCc1nncn1C)NC(C)C.
What is the InChIKey of 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine?
The InChIKey is NESLUHBYAANRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6/c1-7(2)13-9(10-3)11-5-8-14-12-6-15(8)4/h6-7H,5H2,1-4H3,(H2,10,11,13).
What are the key properties of 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine?
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine has a molecular weight of 210.28 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 119129786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).