2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

C21H39N7OS — CID 111761699

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCSCCCN/C(=N\Cc1nnc(C)n1C)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C21H39N7OS/c1-18-25-26-19(27(18)2)16-23-20(22-10-7-15-30-3)24-17-21(8-5-4-6-9-21)28-11-13-29-14-12-28/h4-17H2,1-3H3,(H2,22,23,24)
InChIKeyAMDVJJNNMGEVAM-UHFFFAOYSA-N
MW437.66 g/mol
LogP1.95
Rot. Bonds9

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111761699) has the molecular formula C21H39N7OS and a molecular weight of 437.66 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111761699
Molecular FormulaC21H39N7OS
Molecular Weight437.66 g/mol
Exact Mass437.29
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCSCCCN/C(=N\Cc1nnc(C)n1C)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C21H39N7OS/c1-18-25-26-19(27(18)2)16-23-20(22-10-7-15-30-3)24-17-21(8-5-4-6-9-21)28-11-13-29-14-12-28/h4-17H2,1-3H3,(H2,22,23,24)
InChIKeyAMDVJJNNMGEVAM-UHFFFAOYSA-N
XLogP1.95
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.66
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111841681
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111841750
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292667
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111495548
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111769723
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111628914
1-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111843213
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111841786
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111770421
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide
CID 111843150
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110944358

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111761699) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is CSCCCN/C(=N\Cc1nnc(C)n1C)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is AMDVJJNNMGEVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7OS/c1-18-25-26-19(27(18)2)16-23-20(22-10-7-15-30-3)24-17-21(8-5-4-6-9-21)28-11-13-29-14-12-28/h4-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 437.66 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111761699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).