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

C20H32N6S — CID 111767845

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine
SMILESCSCCCN/C(=N\Cc1nnc(C)n1C)NC(C)CCc1ccccc1
InChIInChI=1S/C20H32N6S/c1-16(11-12-18-9-6-5-7-10-18)23-20(21-13-8-14-27-4)22-15-19-25-24-17(2)26(19)3/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyYCJSVJYBMHPTTR-UHFFFAOYSA-N
MW388.59 g/mol
LogP2.93
Rot. Bonds10

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111767845) has the molecular formula C20H32N6S and a molecular weight of 388.59 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111767845
Molecular FormulaC20H32N6S
Molecular Weight388.59 g/mol
Exact Mass388.24
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine
SMILESCSCCCN/C(=N\Cc1nnc(C)n1C)NC(C)CCc1ccccc1
InChIInChI=1S/C20H32N6S/c1-16(11-12-18-9-6-5-7-10-18)23-20(21-13-8-14-27-4)22-15-19-25-24-17(2)26(19)3/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyYCJSVJYBMHPTTR-UHFFFAOYSA-N
XLogP2.93
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 52.93
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-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111767844
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492391
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111842367
1-[2-(3-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111842384
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111841786
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111767848
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195949
2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792832
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-phenylethyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111492506
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
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943508

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine (CID 111767845) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine is CSCCCN/C(=N\Cc1nnc(C)n1C)NC(C)CCc1ccccc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is YCJSVJYBMHPTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6S/c1-16(11-12-18-9-6-5-7-10-18)23-20(21-13-8-14-27-4)22-15-19-25-24-17(2)26(19)3/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 388.59 g/mol, XLogP of 2.93, 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-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111767845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).