2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine

C16H30N6O — CID 111400661

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCCCOCC(C)C
InChIInChI=1S/C16H30N6O/c1-6-8-17-16(18-9-7-10-23-12-13(2)3)19-11-15-21-20-14(4)22(15)5/h6,13H,1,7-12H2,2-5H3,(H2,17,18,19)
InChIKeyGPJIKKDXQHSHHG-UHFFFAOYSA-N
MW322.46 g/mol
LogP1.41
Rot. Bonds10

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine (PubChem CID 111400661) has the molecular formula C16H30N6O and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine
PubChem CID111400661
Molecular FormulaC16H30N6O
Molecular Weight322.46 g/mol
Exact Mass322.25
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCCCOCC(C)C
InChIInChI=1S/C16H30N6O/c1-6-8-17-16(18-9-7-10-23-12-13(2)3)19-11-15-21-20-14(4)22(15)5/h6,13H,1,7-12H2,2-5H3,(H2,17,18,19)
InChIKeyGPJIKKDXQHSHHG-UHFFFAOYSA-N
XLogP1.41
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 51.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111240746
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111971641
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-prop-2-enylguanidine
CID 111248747
1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111576338
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111400665
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
CID 111125605
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886020
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111343902
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine
CID 111494508
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-prop-2-enylguanidine;hydroiodide
CID 111173378
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 110944348
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-piperidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111415246

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine (CID 111400661) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1nnc(C)n1C)NCCCOCC(C)C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine?
The InChIKey is GPJIKKDXQHSHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O/c1-6-8-17-16(18-9-7-10-23-12-13(2)3)19-11-15-21-20-14(4)22(15)5/h6,13H,1,7-12H2,2-5H3,(H2,17,18,19).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine has a molecular weight of 322.46 g/mol, XLogP of 1.41, 10 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-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111400661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).