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

C17H24N6 — CID 111359144

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccccc1C)NCc1nnc(C)n1C
InChIInChI=1S/C17H24N6/c1-5-10-18-17(19-11-15-9-7-6-8-13(15)2)20-12-16-22-21-14(3)23(16)4/h5-9H,1,10-12H2,2-4H3,(H2,18,19,20)
InChIKeyNRFHDQFBMKWCFZ-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.85
Rot. Bonds6

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine (PubChem CID 111359144) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine
PubChem CID111359144
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccccc1C)NCc1nnc(C)n1C
InChIInChI=1S/C17H24N6/c1-5-10-18-17(19-11-15-9-7-6-8-13(15)2)20-12-16-22-21-14(3)23(16)4/h5-9H,1,10-12H2,2-4H3,(H2,18,19,20)
InChIKeyNRFHDQFBMKWCFZ-UHFFFAOYSA-N
XLogP1.85
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.85
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-prop-2-enylguanidine
CID 111233363
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359699
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111564769
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111338966
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111603780
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111555924
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111010830
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217762
1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111174817
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
CID 111125605
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 111852934
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine (CID 111359144) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1ccccc1C)NCc1nnc(C)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine?
The InChIKey is NRFHDQFBMKWCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6/c1-5-10-18-17(19-11-15-9-7-6-8-13(15)2)20-12-16-22-21-14(3)23(16)4/h5-9H,1,10-12H2,2-4H3,(H2,18,19,20).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine has a molecular weight of 312.42 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111359144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).