1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

C17H24N6 — CID 109497830

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C17H24N6/c1-4-5-6-10-23(3)17(18-2)19-12-14-8-7-9-15(11-14)16-20-13-21-22-16/h4,7-9,11,13H,1,5-6,10,12H2,2-3H3,(H,18,19)(H,20,21,22)
InChIKeyVTRHYMYVTUHGEU-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.45
Rot. Bonds7

About 1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (PubChem CID 109497830) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
PubChem CID109497830
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C17H24N6/c1-4-5-6-10-23(3)17(18-2)19-12-14-8-7-9-15(11-14)16-20-13-21-22-16/h4,7-9,11,13H,1,5-6,10,12H2,2-3H3,(H,18,19)(H,20,21,22)
InChIKeyVTRHYMYVTUHGEU-UHFFFAOYSA-N
XLogP2.45
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 109483786
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109497041
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
2-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109498838
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497476
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109497928
3-[[3-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498049
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide
CID 139018828
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (CID 109497830) is 1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is C=CCCCN(C)/C(=N\C)NCc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is VTRHYMYVTUHGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6/c1-4-5-6-10-23(3)17(18-2)19-12-14-8-7-9-15(11-14)16-20-13-21-22-16/h4,7-9,11,13H,1,5-6,10,12H2,2-3H3,(H,18,19)(H,20,21,22).
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 312.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 109497830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).