2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine

C15H24N6OS — CID 110940698

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine
SMILESCOCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1cccs1
InChIInChI=1S/C15H24N6OS/c1-11(13-6-5-9-23-13)18-15(16-7-8-22-4)17-10-14-20-19-12(2)21(14)3/h5-6,9,11H,7-8,10H2,1-4H3,(H2,16,17,18)
InChIKeyDNUKBWLNYBKGKT-UHFFFAOYSA-N
MW336.47 g/mol
LogP1.63
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine (PubChem CID 110940698) has the molecular formula C15H24N6OS and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine
PubChem CID110940698
Molecular FormulaC15H24N6OS
Molecular Weight336.47 g/mol
Exact Mass336.17
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine
SMILESCOCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1cccs1
InChIInChI=1S/C15H24N6OS/c1-11(13-6-5-9-23-13)18-15(16-7-8-22-4)17-10-14-20-19-12(2)21(14)3/h5-6,9,11H,7-8,10H2,1-4H3,(H2,16,17,18)
InChIKeyDNUKBWLNYBKGKT-UHFFFAOYSA-N
XLogP1.63
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyethyl)-3-(1-methoxypropan-2-yl)guanidine
CID 111541358
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(1-phenylethyl)guanidine
CID 111754089
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111751142
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110974708
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111541337
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutan-2-yl)-3-(thiophen-2-ylmethyl)guanidine
CID 111001401
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 111492064
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111907354
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111366392
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-phenylethyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111492506
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111400665

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine (CID 110940698) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine is COCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1cccs1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine?
The InChIKey is DNUKBWLNYBKGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6OS/c1-11(13-6-5-9-23-13)18-15(16-7-8-22-4)17-10-14-20-19-12(2)21(14)3/h5-6,9,11H,7-8,10H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine has a molecular weight of 336.47 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 110940698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).