2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine

C14H28N6O — CID 111494508

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine
SMILESCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)C
InChIInChI=1S/C14H28N6O/c1-11(2)9-16-14(15-7-6-8-21-5)17-10-13-19-18-12(3)20(13)4/h11H,6-10H2,1-5H3,(H2,15,16,17)
InChIKeyZIHCQTKVLTUBSU-UHFFFAOYSA-N
MW296.42 g/mol
LogP0.85
Rot. Bonds8

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine (PubChem CID 111494508) has the molecular formula C14H28N6O and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine
PubChem CID111494508
Molecular FormulaC14H28N6O
Molecular Weight296.42 g/mol
Exact Mass296.23
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine
SMILESCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)C
InChIInChI=1S/C14H28N6O/c1-11(2)9-16-14(15-7-6-8-21-5)17-10-13-19-18-12(3)20(13)4/h11H,6-10H2,1-5H3,(H2,15,16,17)
InChIKeyZIHCQTKVLTUBSU-UHFFFAOYSA-N
XLogP0.85
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine
CID 111764841
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 111492064
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841897
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111843301
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111751142
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)guanidine
CID 111541358
1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111769458
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine
CID 111770392
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine
CID 111400661

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine (CID 111494508) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine is COCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine?
The InChIKey is ZIHCQTKVLTUBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O/c1-11(2)9-16-14(15-7-6-8-21-5)17-10-13-19-18-12(3)20(13)4/h11H,6-10H2,1-5H3,(H2,15,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine has a molecular weight of 296.42 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111494508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).